Table 4.
Ligand | MtUGM | MtCYP121 | EcLigA | MtLigA | SaLigA | |||||
---|---|---|---|---|---|---|---|---|---|---|
Edock | DSnorm | Edock | DSnorm | Edock | DSnorm | Edock | DSnorm | Edock | DSnorm | |
Indole Alkaloids | ||||||||||
1-Hydroxy-6,7-dimethoxy-3-methylcarbazole (1) | −80.2 | −90.7 | −93.5 | −105.7 | −91.7 | −103.7 | −84.7 | −95.7 | −99.7 | −112.7 |
11-Methoxytubotaiwine (2) | −82.4 | −83.7 | −91.6 | −93.0 | −113.5 | −115.3 | −86.8 | −88.2 | −88.9 | −90.3 |
12-Methoxy-4-methylvoachalotine (3) | −98.3 | −95.0 | −91.6 | −88.6 | −103.3 | −99.8 | −68.4 | −66.1 | −88.4 | −85.5 |
3-Prenylindole (4) | −77.8 | −98.1 | −84.1 | −106.1 | −78.8 | −99.4 | −82.0 | −103.4 | −86.8 | −109.5 |
Affinisine (5) | −84.8 | −90.2 | −83.4 | −88.8 | −97.0 | −103.2 | −66.4 | −70.7 | −89.9 | −95.7 |
Apparicine (6) | −82.4 | −92.3 | −78.8 | −88.2 | −87.2 | −97.7 | −78.1 | −87.5 | −82.9 | −92.8 |
Aristolactam I (7) | −95.0 | −102.8 | −98.9 | −107.1 | −101.9 | −110.3 | −91.4 | −98.9 | −107.1 | −115.9 |
Clausenawalline A a (8) | no dock | no dock | −110.2 | −96.3 | −103.7 | −90.7 | −64.2 | −56.1 | −90.4 | −79.0 |
Cryptoheptine (9) | −85.2 | −95.7 | −82.6 | −92.8 | −88.4 | −99.2 | −67.3 | −75.6 | −95.6 | −107.3 |
Diploceline (10) | −82.0 | −82.1 | −97.4 | −97.6 | −112.5 | −112.8 | −96.5 | −96.7 | −54.6 | −54.7 |
Discarine B (11) | −91.2 | −78.9 | −138.3 | −119.7 | −55.6 | −48.1 | −89.1 | −77.1 | −116.2 | −100.5 |
Ibogamine (12) | −84.5 | −92.8 | −83.5 | −91.7 | −88.9 | −97.6 | −87.7 | −96.4 | −87.5 | −96.1 |
Iboxygaine (13) | −101.4 | −105.8 | −96.1 | −100.3 | −104.7 | −109.3 | −98.0 | −102.3 | −103.3 | −107.9 |
Isovoacangine (14) | −94.8 | −95.0 | −96.3 | −96.6 | −106.1 | −106.4 | −82.0 | −82.3 | −88.9 | −89.2 |
Rugosanine B (15) | −45.3 | −38.2 | −139.7 | −117.7 | −128.5 | −108.2 | −111.9 | −94.2 | −123.4 | −104.0 |
Suaveolindole (16) | −103.3 | −105.1 | −102.6 | −104.4 | −109.3 | −111.2 | −99.0 | −100.7 | −98.4 | −100.1 |
Toussaintine B (17) | −92.9 | −99.8 | −87.6 | −94.2 | −97.4 | −104.7 | −94.5 | −101.6 | −108.3 | −116.4 |
Isoquinoline Alkaloids | ||||||||||
8-Acetonyldihydroavicine (18) | −103.4 | −100.4 | −101.8 | −98.8 | −108.6 | −105.5 | −99.1 | −96.3 | −101.6 | −98.7 |
8-Acetonyldihydronitidine (19) | −96.2 | −94.7 | −102.1 | −100.5 | −116.2 | −114.5 | −90.8 | −89.4 | −99.6 | −98.0 |
Antofine (20) | −67.2 | −67.7 | −103.0 | −103.7 | −112.8 | −113.7 | −96.1 | −96.9 | −116.8 | −117.7 |
Berbamine (24) | no dock | no dock | −48.9 | −41.5 | −80.8 | −68.6 | −58.9 | −50.0 | −64.0 | −54.3 |
Berberine (21) | −100.6 | −104.0 | −96.1 | −99.4 | −95.5 | −98.8 | −97.8 | −101.1 | −99.0 | −102.3 |
Bisnorthalphenine (22) | −84.6 | −88.6 | −92.6 | −97.0 | −105.0 | −110.0 | −87.9 | −92.1 | −105.9 | −111.0 |
Cepharanthine (25) | no dock | no dock | −107.2 | −91.0 | no dock | no dock | −84.3 | −71.6 | −80.0 | −68.0 |
Cryptopleurine (23) | −71.2 | −70.8 | −101.3 | −100.8 | −109.7 | −109.2 | −91.6 | −91.1 | −116.1 | −115.5 |
Emetine (26) | −99.7 | −91.5 | −111.8 | −102.7 | −115.3 | −105.8 | −97.0 | −89.0 | −78.6 | −72.1 |
Hydrastine (27) | −108.1 | −107.0 | −108.0 | −106.9 | −113.9 | −112.7 | −108.4 | −107.2 | −106.8 | −105.7 |
Isotrilobine (29) | no dock | no dock | −140.7 | −121.6 | −75.4 | −65.1 | −66.2 | −57.2 | −61.9 | −53.5 |
Jatrorrhizine (28) | −91.8 | −94.8 | −98.8 | −101.9 | −93.9 | −96.9 | −94.0 | −97.0 | −100.2 | −103.4 |
Lauroscholtzine (31) | −90.5 | −93.1 | −92.2 | −94.8 | −102.7 | −105.7 | −87.3 | −89.9 | −95.3 | −98.1 |
Methothalistyline (30) | −99.6 | −80.1 | −141.2 | −113.7 | −110.4 | −88.8 | −96.0 | −77.3 | −113.7 | −91.5 |
N-Demethylthalphenine (32) | −83.8 | −86.6 | −84.4 | −87.1 | −106.8 | −110.3 | −93.1 | −96.2 | −106.7 | −110.2 |
Obamegine (34) | no dock | no dock | −105.4 | −90.1 | −41.8 | −35.8 | −82.4 | −70.4 | −72.2 | −61.7 |
Oxyacanthine (35) | no dock | no dock | −125.4 | −106.4 | −85.8 | −72.8 | −58.8 | −49.9 | −88.1 | −74.7 |
Pennsylvanine (36) | −76.5 | −62.4 | −134.2 | −109.6 | −140.8 | −114.9 | −101.2 | −82.6 | −124.9 | −102.0 |
Thaliadanine (38) | −98.9 | −79.5 | −132.1 | −106.2 | −155.7 | −125.2 | −103.6 | −83.3 | −139.6 | −112.2 |
Thalicarpine (37) | −75.0 | −60.8 | −110.1 | −89.3 | −119.0 | −96.5 | −96.2 | −78.0 | −124.3 | −100.8 |
Thalidasine (39) | no dock | no dock | −103.1 | −85.4 | no dock | no dock | −64.0 | −53.0 | −96.6 | −80.1 |
Thalistyline (40) | −58.8 | −47.7 | −159.7 | −129.4 | −145.7 | −118.1 | −101.9 | −82.6 | −116.1 | −94.1 |
Thalmelatine (41) | −44.0 | −36.0 | −130.7 | −106.7 | −134.7 | −109.9 | −102.3 | −83.6 | −115.7 | −94.5 |
Thalmirabine (42) | no dock | no dock | −20.7 | −17.0 | no dock | no dock | −101.7 | −83.6 | −70.2 | −57.7 |
Thalphenine (33) | −86.5 | −88.0 | −94.8 | −96.5 | −110.8 | −112.8 | −86.7 | −88.3 | −113.7 | −115.8 |
Thalrugosidine (43) | no dock | no dock | −96.5 | −80.6 | no dock | no dock | −78.1 | −65.2 | −93.4 | −78.0 |
Thalrugosine (44) | no dock | no dock | −119.6 | −101.5 | −47.1 | −40.0 | −89.9 | −76.3 | −73.9 | −62.7 |
Piperidine, Pyrrole, Pyrrolizidine, Quinoline, and Steroidal Alkaloids | ||||||||||
Aconicaramide (46) | −79.7 | −94.6 | −83.7 | −99.4 | −84.2 | −99.9 | −83.0 | −98.6 | −95.6 | −113.4 |
Lasiocarpine (47) | −119.3 | −115.3 | −123.0 | −118.9 | −119.0 | −115.0 | −95.6 | −92.4 | −118.7 | −114.8 |
Lasiocarpine N-oxide (48) | −122.3 | −116.7 | −106.5 | −101.7 | −122.5 | −116.9 | −89.5 | −85.4 | −114.0 | −108.8 |
Piperine (45) | −94.7 | −103.4 | −105.3 | −115.0 | −100.4 | −109.7 | −99.8 | −109.0 | −105.8 | −115.5 |
4-Methoxy-1-methyl-2(1H)-quinolinone (49) | −61.8 | −77.4 | −75.7 | −94.8 | −70.9 | −88.8 | −61.3 | −76.8 | −75.2 | −94.1 |
Cryptolepine (50) | −70.3 | −82.2 | −84.6 | −99.0 | −89.9 | −105.1 | −73.6 | −86.1 | −85.1 | −99.5 |
Neocryptolepine (51) | −73.3 | −85.7 | −84.7 | −99.0 | −84.0 | −98.2 | −72.4 | −84.6 | −87.5 | −102.3 |
Pteleine (52) | −75.0 | −88.1 | −76.8 | −90.3 | −81.8 | −96.1 | −78.3 | −92.0 | −88.1 | −103.5 |
Veprisinium (53) | −93.4 | −96.7 | −79.4 | −82.2 | −102.1 | −105.7 | −82.7 | −85.6 | −92.4 | −95.8 |
Conessine (54) | −94.3 | −95.6 | −92.2 | −93.5 | −88.0 | −89.3 | −76.3 | −77.4 | −78.5 | −79.6 |
Irehdiamine A (55) | −87.0 | −91.8 | −90.3 | −95.2 | −84.5 | −89.1 | −79.0 | −83.4 | −82.6 | −87.1 |
Solacassine (56) | −59.2 | −55.9 | −88.1 | −83.1 | −105.2 | −99.2 | −73.6 | −69.4 | −71.9 | −67.8 |
Solanocapsine (57) | −72.0 | −68.6 | −100.0 | −95.2 | −104.4 | −99.4 | −83.9 | −79.9 | −83.6 | −79.6 |
Tomatidine (58) | −63.1 | −60.9 | −86.8 | −83.7 | −94.0 | −90.6 | −84.5 | −81.5 | −85.2 | −82.2 |
Miscellaneous Alkaloids | ||||||||||
2-(Methoxyamino)-4H-1-benzopyran-3,4,5,7-tetrol (59) | −86.1 | −99.4 | −91.0 | −105.1 | −88.4 | −102.1 | −84.3 | −97.4 | −92.5 | −106.8 |
Abyssenine C (60) | −86.7 | −81.7 | −108.1 | −101.8 | −112.6 | −106.0 | −89.2 | −84.0 | −98.3 | −92.6 |
Amphibine H (61) | −13.3 | −11.3 | −146.3 | −124.3 | −99.4 | −84.5 | −99.4 | −84.5 | −70.2 | −59.7 |
Cepharatine A (62) | −87.5 | −92.7 | −85.6 | −90.6 | −93.4 | −98.9 | −70.2 | −74.3 | −95.2 | −100.7 |
Curcamide (63) | −94.1 | −107.9 | −97.6 | −111.9 | −97.1 | −111.4 | −101.0 | −115.8 | −108.6 | −124.6 |
Drodrenin (64) | −148.0 | −133.6 | −133.2 | −120.2 | −144.1 | −130.1 | −138.5 | −125.0 | −158.0 | −142.6 |
Eschscholtzidine (65) | −88.2 | −90.9 | −91.0 | −93.8 | −97.0 | −100.0 | −86.0 | −88.6 | −94.4 | −97.3 |
Jervine (66) | −32.2 | −30.8 | −87.8 | −84.0 | −80.0 | −76.4 | −94.9 | −90.7 | −89.5 | −85.5 |
Matrine (67) | −75.9 | −86.9 | −65.2 | −74.6 | −86.2 | −98.6 | −71.9 | −82.3 | −89.5 | −102.4 |
Mucronine H (68) | −69.0 | −63.4 | −118.4 | −108.8 | −126.1 | −115.9 | −95.6 | −87.9 | −119.6 | −109.9 |
N-Benzoylmescaline (69) | −97.8 | −103.3 | −100.3 | −106.0 | −104.6 | −110.5 | −97.8 | −103.3 | −115.5 | −122.0 |
Nummularine B (70) | no dock | no dock | −148.7 | −127.4 | −135.6 | −116.2 | −101.4 | −86.9 | −81.5 | −69.8 |
Nummularine S (71) | −37.6 | −33.6 | −122.1 | −109.2 | −131.4 | −117.4 | −109.9 | −98.2 | −114.2 | −102.1 |
Scutianine B (72) | −20.2 | −17.5 | −127.6 | −110.8 | −86.5 | −75.1 | −95.8 | −83.1 | −93.0 | −80.7 |
Shahidine (73) | −94.7 | −104.2 | −104.7 | −115.2 | −104.5 | −114.9 | −109.1 | −120.0 | −116.1 | −127.7 |
Thaliglucinone (74) | −96.8 | −97.3 | −106.1 | −106.7 | −125.1 | −125.8 | −96.4 | −97.0 | −123.8 | −124.5 |
Triisopenylguanidine (75) | −94.6 | −105.4 | −91.8 | −102.2 | −98.7 | −109.8 | −103.8 | −115.5 | −107.9 | −120.1 |
Tuberine (76) | −133.6 | −123.6 | −124.6 | −115.3 | −124.3 | −115.0 | −122.7 | −113.5 | −126.7 | −117.2 |
Monoterpenoids | ||||||||||
Linalool (77) | −64.8 | −86.9 | −66.7 | −89.4 | −64.7 | −86.7 | −72.4 | −97.0 | −73.5 | −98.5 |
Thymol (78) | −60.7 | −82.1 | −60.7 | −82.0 | −63.7 | −86.2 | −63.3 | −85.7 | −72.7 | −98.3 |
Thymoquinol (79) | −65.8 | −86.1 | −66.8 | −87.4 | −70.0 | −91.6 | −65.9 | −86.2 | −78.1 | −102.1 |
β-Dolabrin (80) | −70.7 | −93.2 | −73.0 | −96.2 | −73.8 | −97.4 | −73.3 | −96.6 | −76.0 | −100.2 |
β-Thujaplicin (81) | −70.5 | −92.6 | −71.8 | −94.3 | −71.7 | −94.1 | −73.4 | −96.4 | −75.1 | −98.6 |
Sesquiterpenoids | ||||||||||
11,13-Dehydroeriolin (82) | −91.9 | −103.0 | −77.5 | −86.9 | −82.3 | −92.2 | −73.4 | −82.3 | −81.8 | −91.6 |
2,10-Bisaboladien-1-one (83) | −80.7 | −96.1 | −84.0 | −100.0 | −84.1 | −100.1 | −87.4 | −104.1 | −93.1 | −110.9 |
2-Hydroxycalamenene (84) | −71.5 | −85.4 | −67.2 | −80.2 | −76.4 | −91.2 | −66.6 | −79.5 | −74.3 | −88.7 |
2-Methoxyfurano-9-guaien-8-one (85) | −85.7 | −96.5 | −71.7 | −80.8 | −94.1 | −106.0 | −83.7 | −94.3 | −90.2 | −101.6 |
4α,10α-Dihydroxy-1,11(13)guaiadien-12,8-olide (93) | −89.3 | −100.1 | −80.6 | −90.3 | −83.3 | −93.3 | −79.6 | −89.1 | −82.7 | −92.6 |
4α,10β-Dihydroxy-1,11(13)guaiadien-12,8-olide (89) | −91.6 | −102.7 | −78.9 | −88.4 | −85.9 | −96.2 | −77.3 | −86.5 | −81.0 | −90.8 |
Alantolactone (86) | −73.4 | −85.9 | −65.7 | −76.8 | −73.9 | −86.4 | −55.5 | −65.0 | −46.6 | −54.5 |
Alliacol A (87) | −76.5 | −85.8 | −70.3 | −78.8 | −78.1 | −87.5 | −68.3 | −76.6 | −67.6 | −75.8 |
Alliacol B (88) | −76.7 | −85.9 | −74.6 | −83.6 | −81.0 | −90.8 | −67.0 | −75.1 | −73.5 | −82.4 |
Artemisinic acid (113) | −78.3 | −91.3 | −71.3 | −83.1 | −76.3 | −88.9 | −76.2 | −88.8 | −75.1 | −87.6 |
Baileyolin (90) | −99.8 | −100.6 | −99.9 | −100.7 | −105.9 | −106.8 | −96.8 | −97.7 | −88.2 | −88.9 |
Bilobalide A (91) | −90.1 | −94.1 | −84.9 | −88.7 | −93.5 | −97.6 | −59.4 | −62.0 | −67.4 | −70.3 |
Confertin (92) | −88.6 | −101.4 | −70.8 | −81.0 | −79.5 | −91.0 | −60.7 | −69.4 | −74.3 | −85.0 |
Cyperenal (94) | −70.5 | −84.2 | −56.1 | −67.0 | −65.5 | −78.2 | −52.8 | −63.0 | −48.1 | −57.5 |
Cyperenol (95) | −71.6 | −85.3 | −59.7 | −71.0 | −68.2 | −81.1 | −55.3 | −65.8 | −45.0 | −53.6 |
Furanodienone (97) | −88.7 | −104.0 | −77.1 | −90.5 | −84.2 | −98.8 | −67.9 | −79.6 | −73.5 | −86.2 |
Ganodermycin (96) | −101.0 | −110.9 | −90.2 | −99.1 | −97.0 | −106.6 | −97.4 | −107.0 | −111.3 | −122.3 |
Helenalin (98) | −90.4 | −101.6 | −70.3 | −78.9 | −84.6 | −95.0 | −67.2 | −75.5 | −54.8 | −61.5 |
Hydrogrammic acid (99) | −87.2 | −98.2 | −80.1 | −90.2 | −88.2 | −99.3 | −83.5 | −94.0 | −83.5 | −94.0 |
Isoalantolactone (100) | −78.2 | −91.4 | −65.3 | −76.4 | −74.7 | −87.4 | −54.7 | −64.0 | −70.6 | −82.6 |
Ivaxillin (101) | −88.1 | −98.4 | −76.0 | −84.9 | −80.6 | −90.1 | −72.5 | −81.1 | −77.1 | −86.1 |
Petrovin A (102) | −87.4 | −100.0 | −70.5 | −80.6 | −71.9 | −82.3 | −74.8 | −85.6 | −66.6 | −76.2 |
Petrovin B (103) | −81.9 | −93.4 | −78.5 | −89.5 | −73.2 | −83.5 | −76.1 | −86.8 | −56.3 | −64.3 |
Polygodial (104) | −78.2 | −91.2 | −67.9 | −79.2 | −76.6 | −89.4 | −67.8 | −79.0 | −73.3 | −85.5 |
Rishitin (105) | −72.7 | −86.3 | −79.0 | −93.8 | −87.2 | −103.5 | −78.5 | −93.1 | −86.6 | −102.8 |
Xanthorrhizol (106) | −82.0 | −97.9 | −82.2 | −98.1 | −82.1 | −98.0 | −87.1 | −104.0 | −92.7 | −110.7 |
α-Amorphene (107) | −67.1 | −81.9 | −64.6 | −78.8 | −68.5 | −83.6 | −71.7 | −87.5 | −62.8 | −76.7 |
α-Cadinene (108) | −68.9 | −84.2 | −72.5 | −88.5 | −73.1 | −89.2 | −66.9 | −81.6 | −73.3 | −89.5 |
α-Copaene (110) | −61.0 | −76.3 | −56.4 | −70.5 | −56.3 | −70.4 | −56.4 | −70.5 | −54.4 | −68.0 |
α-Muurolene (109) | −68.1 | −83.1 | −72.2 | −88.2 | −68.8 | −84.0 | −66.3 | −80.9 | −68.9 | −84.2 |
γ-Cadinene (112) | −70.6 | −86.2 | −69.5 | −84.8 | −74.0 | −90.3 | −72.1 | −88.0 | −71.3 | −87.1 |
Diterpenoids | ||||||||||
1,12-Diacetyljativatriol (114) | −82.4 | −80.1 | −92.1 | −89.5 | −112.9 | −109.7 | −82.5 | −80.2 | −85.1 | −82.8 |
12-Oxo-3,13(16)-clerodadien-15-oic acid (115) | −99.6 | −104.9 | −87.3 | −91.9 | −97.4 | −102.6 | −88.6 | −93.3 | −89.0 | −93.7 |
12-Oxo-8,13(16)-clerodadien-15-oic acid (116) | −98.8 | −104.0 | −90.9 | −95.7 | −95.2 | −100.2 | −94.8 | −99.8 | −89.6 | −94.3 |
13-Epimanoyl oxide (117) | −79.6 | −86.4 | −68.1 | −74.0 | −73.9 | −80.2 | −59.1 | −64.1 | −55.8 | −60.6 |
13-Episclareol (118) | −91.9 | −97.8 | −80.1 | −85.3 | −90.2 | −96.0 | −84.7 | −90.1 | −39.4 | −41.9 |
3,4-Seco-4(18)-trachyloben-3-oic acid (120) | −88.2 | −94.5 | −88.4 | −94.6 | −80.7 | −86.4 | −86.1 | −92.3 | −80.0 | −85.7 |
3-Hydroxytotarol (119) | −78.8 | −84.4 | −79.9 | −85.5 | −85.9 | −92.0 | −64.1 | −68.7 | −81.2 | −87.0 |
7,13-Labdadien-15-ol acetate (121) | −100.2 | −104.0 | −99.5 | −103.3 | −105.7 | −109.7 | −95.8 | −99.4 | −101.8 | −105.7 |
7,13-Labdadien-15-ol malonate (122) | −117.9 | −117.4 | −109.5 | −109.1 | −120.5 | −120.0 | −113.1 | −112.6 | −96.1 | −95.6 |
Acetylcrinipellin A (125) | −103.7 | −103.6 | −92.8 | −92.7 | −107.7 | −107.7 | −78.2 | −78.2 | −64.8 | −64.8 |
Aethiopinone (123) | −94.6 | −102.0 | −87.8 | −94.7 | −108.2 | −116.7 | −93.2 | −100.6 | −109.1 | −117.6 |
Andrographolide (124) | −103.2 | −105.3 | −95.2 | −97.0 | −104.8 | −106.9 | −97.1 | −99.0 | −99.2 | −101.2 |
Biflorin (126) | −94.4 | −102.0 | −93.1 | −100.7 | −107.5 | −116.2 | −90.6 | −97.9 | −107.8 | −116.5 |
Continentalic acid (127) | −78.1 | −83.6 | −75.9 | −81.3 | −85.1 | −91.1 | −61.4 | −65.8 | −84.7 | −90.7 |
Crinipellin A (129) | −108.9 | −113.3 | −84.7 | −88.0 | −98.4 | −102.4 | −71.3 | −74.1 | −73.5 | −76.4 |
Cryptobeilic acid A (128) | −103.4 | −109.1 | −98.0 | −103.4 | −103.1 | −108.8 | −97.9 | −103.3 | −118.1 | −124.6 |
Cryptobeilic acid C (130) | −107.1 | −107.8 | −114.2 | −114.9 | −117.9 | −118.7 | −102.6 | −103.3 | −120.3 | −121.0 |
Cryptobeilic acid D (131) | −98.3 | −105.5 | −99.7 | −107.0 | −103.1 | −110.7 | −102.5 | −110.0 | −107.0 | −114.8 |
Effusanin A (132) | −78.1 | −79.8 | −73.1 | −74.7 | −81.6 | −83.4 | −70.9 | −72.5 | −43.9 | −44.9 |
Effusanin B (133) | −75.8 | −74.5 | −78.2 | −76.9 | −92.7 | −91.2 | −89.9 | −88.4 | −65.7 | −64.6 |
Effusanin C (134) | −95.9 | −93.1 | −82.0 | −79.6 | −96.1 | −93.2 | −44.8 | −43.5 | −61.5 | −59.7 |
Effusanin D (135) | −88.4 | −83.0 | −96.4 | −90.5 | −109.0 | −102.3 | −72.8 | −68.4 | −71.0 | −66.7 |
Effusanin E (136) | −81.2 | −81.7 | −72.7 | −73.2 | −83.7 | −84.3 | −55.0 | −55.4 | −42.0 | −42.2 |
Grandiflorenic acid (137) | −76.5 | −82.1 | −77.4 | −83.1 | −77.2 | −82.8 | −73.2 | −78.6 | −49.8 | −53.5 |
Haplociliatic acid (138) | −99.7 | −103.1 | −95.2 | −98.5 | −105.8 | −109.3 | −88.8 | −91.8 | −85.9 | −88.8 |
Hypargenin A (139) | −82.5 | −85.8 | −83.6 | −87.0 | −94.0 | −97.7 | −77.1 | −80.2 | −74.1 | −77.1 |
Hypargenin B (140) | −84.1 | −88.7 | −81.6 | −86.1 | −88.3 | −93.2 | −75.2 | −79.3 | −84.8 | −89.4 |
Hypargenin D (141) | −79.9 | −86.0 | −82.1 | −88.3 | −88.6 | −95.3 | −76.0 | −81.7 | −88.5 | −95.2 |
Hypargenin F (142) | −88.3 | −91.8 | −86.1 | −89.5 | −87.4 | −90.9 | −70.0 | −72.8 | −77.2 | −80.3 |
Isodomedin (143) | −78.2 | −76.8 | −84.8 | −83.3 | −76.2 | −74.8 | −75.0 | −73.7 | −89.1 | −87.5 |
Kamebanin (144) | −91.3 | −94.5 | −74.0 | −76.7 | −79.4 | −82.2 | −45.6 | −47.2 | −51.5 | −53.3 |
Lasiokaurin (145) | −81.6 | −79.1 | −84.7 | −82.1 | −93.6 | −90.7 | −86.7 | −84.0 | −52.1 | −50.5 |
Longikaurin A (146) | −83.1 | −84.9 | −71.8 | −73.4 | −78.1 | −79.8 | −66.7 | −68.2 | −62.9 | −64.2 |
Longikaurin B (147) | −90.7 | −88.1 | −89.9 | −87.3 | −94.5 | −91.7 | −81.4 | −79.0 | −46.1 | −44.7 |
Longikaurin C (148) | −80.8 | −79.5 | −87.8 | −86.4 | −96.6 | −95.0 | −51.6 | −50.8 | −72.9 | −71.7 |
Longikaurin D (149) | −85.3 | −82.8 | −88.0 | −85.4 | −100.5 | −97.6 | −80.9 | −78.6 | −55.0 | −53.4 |
Longikaurin E (150) | −83.4 | −85.2 | −72.7 | −74.3 | −81.0 | −82.8 | −64.5 | −65.9 | −33.4 | −34.1 |
Longikaurin F (151) | −95.6 | −89.8 | −92.7 | −87.1 | −103.8 | −97.5 | −91.1 | −85.6 | −82.0 | −77.1 |
Longikaurin G (152) | −86.7 | −87.3 | −75.6 | −76.1 | −81.9 | −82.5 | −71.8 | −72.3 | −62.5 | −62.9 |
Lupulin E (153) | −103.9 | −92.7 | −111.5 | −99.5 | −124.8 | −111.4 | −89.3 | −79.7 | −91.8 | −82.0 |
Lupulin F (154) | −44.3 | −39.5 | −108.0 | −96.3 | −124.3 | −110.8 | −77.5 | −69.1 | −91.1 | −81.2 |
Methyl seconidoresedate (155) | −110.4 | −115.0 | −103.5 | −107.8 | −110.7 | −115.3 | −92.0 | −95.8 | −88.2 | −91.9 |
Pisiferol (156) | −83.1 | −89.0 | −80.9 | −86.6 | −85.7 | −91.7 | −81.2 | −87.0 | −82.2 | −88.1 |
Salvic acid (157) | −97.4 | −102.1 | −88.6 | −92.9 | −97.3 | −102.0 | −95.9 | −100.6 | −86.0 | −90.2 |
Salvic acid acetate (158) | −96.2 | −96.9 | −94.6 | −95.2 | −109.2 | −109.9 | −99.3 | −100.0 | −96.0 | −96.7 |
Shikokianin (159) | −59.4 | −55.8 | −86.5 | −81.2 | −101.4 | −95.2 | −83.1 | −78.0 | −57.1 | −53.6 |
Strictic acid (160) | −104.7 | −110.7 | −98.2 | −103.9 | −108.4 | −114.6 | −89.8 | −94.9 | −88.5 | −93.5 |
Taxodione (161) | −85.4 | −90.3 | −81.4 | −86.0 | −98.6 | −104.3 | −80.0 | −84.6 | −91.9 | −97.2 |
Trichodonin (162) | −89.3 | −86.8 | −92.5 | −89.9 | −94.2 | −91.6 | −72.4 | −70.4 | −60.4 | −58.7 |
Umbrosin A (163) | −85.9 | −88.9 | −76.1 | −78.8 | −81.7 | −84.6 | −55.3 | −57.3 | −61.1 | −63.2 |
Umbrosin B (164) | −89.7 | −93.1 | −75.2 | −78.0 | −81.6 | −84.7 | −42.6 | −44.3 | −44.2 | −45.8 |
Yuexiandajisu A (165) | −75.2 | −79.2 | −86.1 | −90.6 | −96.9 | −102.1 | −88.0 | −92.6 | −77.6 | −81.7 |
Triterpenoids | ||||||||||
Alisol A 24-acetate (166) | −95.7 | −84.9 | −109.9 | −97.5 | −123.5 | −109.5 | −91.2 | −80.9 | −111.1 | −98.5 |
Alisol B 23-acetate (167) | −79.4 | −71.2 | −112.2 | −100.7 | −114.5 | −102.7 | −99.8 | −89.5 | −107.9 | −96.8 |
Betulinic acid (168) | −65.7 | −61.3 | −94.9 | −88.6 | −97.4 | −90.9 | no dock | no dock | −41.3 | −38.6 |
Entagenic acid (169) | −24.8 | −22.6 | −96.6 | −88.2 | −82.1 | −74.9 | −61.4 | −56.1 | −38.4 | −35.1 |
Lantic acid (170) | −31.6 | −29.2 | −83.6 | −77.3 | −92.6 | −85.6 | −57.1 | −52.8 | −35.8 | −33.1 |
Mahmoodin (171) | −51.0 | −45.4 | −116.5 | −103.7 | −93.6 | −83.4 | −79.9 | −71.2 | −76.3 | −67.9 |
Maslinic acid (172) | −54.7 | −50.5 | −94.9 | −87.6 | −83.1 | −76.7 | −64.1 | −59.2 | −67.9 | −62.7 |
Oleanolic acid (173) | −29.6 | −27.7 | −92.0 | −85.9 | −75.2 | −70.2 | −34.9 | −32.6 | −59.6 | −55.7 |
Pristimerin (174) | −72.9 | −67.7 | −104.7 | −97.2 | −79.8 | −74.1 | −36.1 | −33.5 | −78.1 | −72.5 |
Rubrinol (175) | −36.0 | −34.0 | −86.7 | −81.8 | −94.3 | −89.0 | −23.0 | −21.7 | −37.9 | −35.7 |
Tingenone (176) | −50.0 | −48.0 | −89.1 | −85.5 | −84.2 | −80.8 | −21.4 | −20.6 | −78.8 | −75.7 |
Chalcones | ||||||||||
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenyl-1-propanone (177) | −89.0 | −98.7 | −85.2 | −94.5 | −95.8 | −106.3 | −96.7 | −107.3 | −111.7 | −123.9 |
2′-Hydroxy-2,3,4′,6′-tetramethoxychalcone (178) | −111.5 | −114.4 | −107.3 | −110.0 | −123.4 | −126.6 | −92.2 | −94.6 | −128.4 | −131.7 |
3′′′′,5′′′,5′′′′′-Tribenzyl-2′′′′,2′′′′′,2′′′′′′-trihydroxyisodiuvaretin (180) | −122.3 | −94.6 | −158.0 | −122.3 | −70.8 | −54.7 | −124.0 | −95.9 | −129.4 | −100.1 |
4'-Hydroxychalcone (179) | −80.9 | −95.7 | −87.4 | −103.4 | −88.6 | −104.8 | −90.7 | −107.3 | −99.2 | −117.5 |
5″,5′′′′,5′′′′′-Tribenzyl-2′′′′,2′′′′′,2′′′′′′-trihydroxyisodiuvaretin (181) | −166.5 | −128.8 | −163.7 | −126.6 | −150.9 | −116.8 | −78.4 | −60.6 | −193.6 | −149.8 |
Angusticornin B (182) | −133.8 | −128.0 | −147.1 | −140.7 | −149.2 | −142.7 | −127.8 | −122.3 | −150.4 | −143.8 |
Balsacone A (183) | −126.9 | −121.8 | −138.3 | −132.7 | −140.6 | −134.9 | −123.4 | −118.5 | −157.2 | −150.9 |
Balsacone B (184) | −128.3 | −123.1 | −144.8 | −138.9 | −143.3 | −137.6 | −122.8 | −117.8 | −155.1 | −148.9 |
Balsacone C (185) | −126.1 | −124.1 | −132.9 | −130.7 | −134.9 | −132.7 | −114.8 | −113.0 | −143.7 | −141.4 |
Bartericin C (186) | −111.4 | −107.9 | −113.1 | −109.6 | −119.2 | −115.5 | −106.9 | −103.6 | −114.2 | −110.7 |
Bavachalcone (187) | −117.0 | −120.7 | −115.7 | −119.4 | −122.7 | −126.6 | −120.0 | −123.8 | −135.9 | −140.2 |
Broussochalcone B (188) | −111.7 | −116.9 | −119.9 | −125.5 | −120.7 | −126.3 | −122.2 | −127.9 | −128.5 | −134.4 |
Corylifol B (189) | −114.0 | −117.4 | −115.5 | −118.9 | −125.8 | −129.6 | −124.0 | −127.7 | −130.9 | −134.8 |
Erythbidin C (190) | −108.0 | −114.5 | −104.4 | −110.7 | −111.8 | −118.5 | −109.7 | −116.2 | −119.5 | −126.6 |
Helichrysone A (191) | −119.4 | −121.3 | −113.1 | −114.9 | −114.7 | −116.5 | −119.3 | −121.2 | −130.6 | −132.7 |
Isobavachalcone (192) | −113.7 | −119.0 | −111.7 | −116.9 | −118.6 | −124.1 | −121.3 | −126.9 | −124.8 | −130.6 |
Kanzonol C (193) | −132.3 | −129.9 | −136.2 | −133.8 | −140.2 | −137.7 | −135.3 | −132.8 | −144.8 | −142.2 |
Kuraridin (194) | −132.0 | −125.0 | −141.7 | −134.1 | −148.8 | −140.8 | −129.7 | −122.7 | −150.7 | −142.6 |
Myrigalone G (195) | −91.9 | −100.2 | −91.9 | −100.3 | −100.4 | −109.5 | −90.9 | −99.2 | −109.9 | −119.9 |
Piperaduncin A (196) | −140.3 | −127.9 | −130.4 | −118.8 | −146.9 | −133.9 | −78.6 | −71.7 | −137.3 | −125.2 |
Piperaduncin B (197) | −136.1 | −122.7 | −136.6 | −123.2 | −137.8 | −124.3 | −113.4 | −102.3 | −138.1 | −124.5 |
Piperaduncin C (198) | −128.9 | −112.6 | −150.2 | −131.3 | −157.3 | −137.5 | −106.9 | −93.4 | −125.1 | −109.3 |
Psorachalcone A (199) | −112.7 | −116.1 | −117.2 | −120.7 | −121.4 | −125.0 | −109.4 | −112.7 | −125.7 | −129.4 |
Xanthoangelol (200) | −132.8 | −130.4 | −130.8 | −128.4 | −137.8 | −135.3 | −135.9 | −133.4 | −153.0 | −150.3 |
Xanthoangelol F (201) | −132.6 | −128.7 | −122.4 | −118.8 | −143.9 | −139.7 | −114.5 | −111.2 | −142.7 | −138.5 |
Flavonoids | ||||||||||
2′,5,5′,7-Tetrahydroxyflavanone (202) | −89.2 | −97.1 | −94.0 | −102.3 | −99.1 | −107.9 | −86.6 | −94.3 | −101.8 | −110.8 |
2′,7-Dimethoxyflavone (203) | −86.1 | −94.4 | −94.0 | −103.0 | −95.3 | −104.4 | −94.8 | −103.9 | −100.0 | −109.7 |
3′′′′-(2-Hydroxybenzyl)isouvarinol (218) | −151.2 | −123.6 | −179.4 | −146.7 | −143.0 | −116.9 | −130.3 | −106.5 | −143.3 | −117.2 |
3′′′′-(2-Hydroxybenzyl)uvarinol (217) | −152.4 | −124.6 | −157.7 | −128.9 | −148.8 | −121.6 | −135.0 | −110.4 | −159.7 | −130.6 |
3′-Methylpelargonidin (204) | −90.7 | −99.1 | −99.7 | −108.9 | −98.5 | −107.6 | −88.3 | −96.5 | −103.4 | −113.0 |
3′-O-Methyldiplacone (205) | −136.8 | −129.5 | −131.4 | −124.3 | −139.0 | −131.5 | −122.3 | −115.8 | −140.4 | −132.9 |
4′,5,7-Trihydroxy-6-methyl-8-prenylflavanone (207) | −102.0 | −103.6 | −97.2 | −98.7 | −109.0 | −110.7 | −100.4 | −102.0 | −121.6 | −123.5 |
4′,5,7-Trihydroxy-8-methyl-6-prenylflavanone (206) | −109.4 | −111.1 | −98.9 | −100.5 | −113.4 | −115.2 | −95.2 | −96.7 | −119.2 | −121.1 |
4′,5-Dihydroxy-7-methoxy-6-prenylflavanone (208) | −111.2 | −113.0 | −104.8 | −106.5 | −112.4 | −114.2 | −101.1 | −102.7 | −118.5 | −120.4 |
4′,6,7-Trihydroxy-3′,5′-dimethoxyflavone (209) | −103.7 | −107.8 | −108.4 | −112.7 | −108.5 | −112.9 | −100.8 | −104.8 | −110.7 | −115.1 |
4′,7-Dihydroxy-8-methylflavan (210) | −81.4 | −92.2 | −84.4 | −95.5 | −89.1 | −100.9 | −83.8 | −94.8 | −99.0 | −112.0 |
4′-Hydroxy-5,7-dimethoxyflavone (211) | −93.2 | −100.3 | −101.0 | −108.7 | −100.1 | −107.7 | −95.9 | −103.2 | −104.9 | −112.9 |
5″-(2-Hydroxybenzyl)isouvarinol (216) | −127.0 | −103.8 | −161.5 | −132.0 | −174.9 | −142.9 | −109.8 | −89.7 | −164.2 | −134.2 |
5′-(1,1-Dimethyl-2-propenyl)-2′,4′,5,7-tetrahydroxy-6-prenylflavanone (219) | −126.8 | −121.3 | −117.1 | −112.1 | −115.9 | −110.8 | −115.3 | −110.3 | −136.9 | −131.0 |
5′-(1,1-Dimethyl-2-propenyl)-2′,4′,5,7-tetrahydroxy-8-prenylflavanone (220) | −116.8 | −111.7 | −114.4 | −109.4 | −122.1 | −116.8 | −96.8 | −92.6 | −120.9 | −115.7 |
5′-(1,1-Dimethyl-2-propenyl)-4′,5,7-trihydroxy-2′-methoxy-8-prenylflavanone (221) | −125.1 | −118.4 | −109.1 | −103.2 | −122.9 | −116.3 | −101.4 | −96.0 | −115.4 | −109.2 |
5,6-Dihydroxy-4′,7,8-trimethoxyflavone (212) | −97.6 | −100.1 | −95.6 | −98.1 | −111.0 | −113.9 | −98.9 | −101.4 | −112.6 | −115.5 |
5-Hydroxy-2′,4′,5′,7-Tetramethoxyflavone (213) | −108.2 | −109.5 | −111.3 | −112.7 | −112.5 | −113.9 | −103.4 | −104.6 | −109.8 | −111.1 |
6,7-Dihydroxyflavone (214) | −80.2 | −91.0 | −91.6 | −103.9 | −94.2 | −106.9 | −86.1 | −97.7 | −98.0 | −111.2 |
8-Methoxycirsilineol (215) | −107.5 | −107.2 | −98.5 | −98.3 | −115.2 | −114.9 | −98.1 | −97.9 | −111.5 | −111.2 |
9,10-Dihydro-9,10-diacetoxy-3-methoxy-8,8-dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b′]dipyran-4-one (222) | −84.0 | −78.7 | −102.4 | −95.9 | −118.3 | −110.8 | −93.6 | −87.6 | −100.3 | −93.9 |
Abyssinone I (223) | −101.6 | −106.5 | −106.0 | −111.1 | −105.4 | −110.5 | −105.2 | −110.4 | −101.4 | −106.3 |
Abyssinone IV (224) | −116.2 | −114.1 | −128.5 | −126.2 | −128.3 | −126.0 | −117.6 | −115.5 | −135.9 | −133.5 |
Astragalin (225) | −118.8 | −111.6 | −114.5 | −107.6 | −143.0 | −134.3 | −118.3 | −111.2 | −136.1 | −127.8 |
Bavachinin (226) | −106.7 | −110.1 | −104.6 | −107.9 | −112.1 | −115.7 | −94.8 | −97.8 | −117.6 | −121.3 |
Betuletol (227) | −94.4 | −98.2 | −106.6 | −110.8 | −111.8 | −116.3 | −97.8 | −101.7 | −118.6 | −123.4 |
Bonannione A (228) | −119.7 | −116.0 | −125.3 | −121.4 | −130.6 | −126.5 | −123.2 | −119.4 | −132.1 | −128.0 |
Brosimone I (229) | −104.1 | −99.9 | −116.1 | −111.4 | −117.4 | −112.7 | −97.0 | −93.1 | −146.3 | −140.4 |
Cassiaflavan (230) | −78.8 | −90.9 | −83.3 | −96.1 | −84.0 | −96.9 | −80.7 | −93.0 | −90.9 | −104.8 |
Cerasinone (231) | −97.3 | −101.2 | −103.0 | −107.1 | −112.0 | −116.5 | −98.2 | −102.1 | −116.2 | −120.9 |
Chrysin (233) | −82.6 | −93.8 | −91.7 | −104.1 | −94.7 | −107.4 | −86.3 | −97.9 | −95.1 | −107.9 |
Chrysoeriol (232) | −95.7 | −102.8 | −100.3 | −107.7 | −109.1 | −117.2 | −97.8 | −105.0 | −106.7 | −114.6 |
Corniculatusin (234) | −103.0 | −106.9 | −98.9 | −102.7 | −114.6 | −119.0 | −96.3 | −100.0 | −113.5 | −117.8 |
Cudraflavone A (235) | −103.0 | −99.0 | −109.7 | −105.5 | −107.3 | −103.2 | −90.8 | −87.3 | −110.1 | −105.8 |
Dihydroquercetin (236) | −99.2 | −106.1 | −98.4 | −105.2 | −103.5 | −110.7 | −92.6 | −98.9 | −103.6 | −110.8 |
Eucalyptin (237) | −92.2 | −96.3 | −93.7 | −97.9 | −100.8 | −105.3 | −95.3 | −99.5 | −110.5 | −115.4 |
Euchrestaflavanone A (238) | −123.0 | −119.2 | −115.6 | −112.0 | −139.0 | −134.7 | −115.0 | −111.4 | −123.5 | −119.7 |
Flavaprenin (239) | −104.9 | −108.0 | −95.7 | −98.6 | −114.3 | −117.7 | −101.9 | −104.9 | −116.5 | −120.0 |
Flemiflavanone D (240) | −129.1 | −123.5 | −117.3 | −112.2 | −139.5 | −133.5 | −112.4 | −107.5 | −126.6 | −121.2 |
Glabranin (241) | −100.5 | −105.2 | −91.5 | −95.7 | −114.4 | −119.7 | −94.1 | −98.4 | −109.6 | −114.7 |
Isoorientin (243) | −97.3 | −91.4 | −125.8 | −118.2 | −124.7 | −117.2 | −101.7 | −95.6 | −129.4 | −121.6 |
Isoscoparin (244) | −103.1 | −95.9 | −134.5 | −125.0 | −125.6 | −116.8 | −98.8 | −91.8 | −127.7 | −118.8 |
Kaempferol (242) | −94.3 | −102.8 | −97.6 | −106.5 | −101.8 | −111.1 | −87.0 | −95.0 | −101.9 | −111.1 |
Kushenol A (245) | −104.3 | −101.1 | −112.1 | −108.6 | −127.3 | −123.4 | −108.5 | −105.2 | −122.3 | −118.5 |
Kushenol S (246) | −105.3 | −108.5 | −99.3 | −102.3 | −114.3 | −117.7 | −96.0 | −98.8 | −109.2 | −112.5 |
Kushenol U (247) | −105.2 | −100.8 | −113.5 | −108.8 | −123.2 | −118.0 | −116.2 | −111.4 | −136.7 | −130.9 |
Kushenol V (248) | −127.2 | −124.1 | −119.1 | −116.2 | −126.1 | −123.1 | −56.4 | −55.0 | −115.9 | −113.1 |
Kushenol W (249) | −115.2 | −113.7 | −105.6 | −104.2 | −121.5 | −119.9 | −107.3 | −105.9 | −120.3 | −118.7 |
Leachianone A (250) | −107.2 | −101.4 | −116.6 | −110.4 | −131.1 | −124.0 | −112.3 | −106.3 | −128.0 | −121.1 |
Leachianone G (251) | −106.5 | −108.0 | −106.8 | −108.3 | −116.6 | −118.3 | −101.6 | −103.0 | −118.4 | −120.1 |
Licoflavanone (252) | −110.8 | −114.1 | −115.6 | −119.0 | −117.8 | −121.3 | −110.4 | −113.7 | −114.5 | −117.9 |
Licoflavone C (253) | −107.5 | −110.9 | −97.1 | −100.2 | −117.2 | −121.0 | −104.9 | −108.2 | −118.0 | −121.7 |
Licoflavonol (254) | −110.0 | −111.7 | −109.2 | −110.9 | −119.7 | −121.7 | −98.1 | −99.7 | −125.9 | −127.9 |
Lonchocarpol A (255) | −126.3 | −122.4 | −116.9 | −113.3 | −127.3 | −123.4 | −107.7 | −104.4 | −134.0 | −129.9 |
Loranthin (256) | −135.7 | −123.2 | −143.8 | −130.6 | −128.2 | −116.4 | −111.7 | −101.5 | −132.5 | −120.3 |
Loxophlebal A (257) | −121.0 | −111.7 | −107.6 | −99.3 | −120.3 | −111.0 | −95.7 | −88.3 | −96.3 | −88.9 |
Lucenin 2 (258) | −96.6 | −81.8 | −132.8 | −112.6 | −153.2 | −129.8 | −133.3 | −113.0 | −143.1 | −121.3 |
Macarangaflavanone A (259) | −131.3 | −127.2 | −134.3 | −130.1 | −136.6 | −132.3 | −121.9 | −118.2 | −137.5 | −133.2 |
Malvidin (260) | −104.1 | −108.2 | −106.4 | −110.6 | −106.6 | −110.7 | −92.8 | −96.4 | −107.8 | −112.0 |
Myricetin (261) | −100.0 | −105.3 | −101.0 | −106.4 | −103.9 | −109.4 | −97.0 | −102.1 | −104.0 | −109.5 |
Natsudaidain (262) | −110.5 | −106.2 | −95.6 | −91.9 | −118.7 | −114.1 | −88.0 | −84.6 | −116.6 | −112.1 |
Nevadensin (263) | −95.0 | −97.4 | −99.8 | −102.4 | −110.0 | −112.8 | −98.7 | −101.3 | −118.4 | −121.4 |
O-Methylpongaglabol (264) | −93.6 | −101.4 | −95.6 | −103.5 | −104.4 | −113.1 | −90.0 | −97.5 | −101.2 | −109.7 |
Paratocarpin L (265) | −132.0 | −127.9 | −131.3 | −127.2 | −128.6 | −124.6 | −118.4 | −114.7 | −139.7 | −135.3 |
Persicogenin (266) | −98.0 | −103.4 | −98.6 | −104.0 | −103.2 | −108.9 | −97.2 | −102.6 | −108.3 | −114.3 |
Pilosanol A (267) | −123.9 | −109.4 | −127.5 | −112.6 | −147.3 | −130.0 | −101.4 | −89.5 | −118.5 | −104.6 |
Pilosanol B (268) | −120.6 | −107.4 | −120.9 | −107.6 | −143.6 | −127.9 | −100.7 | −89.7 | −133.9 | −119.2 |
Pilosanol C (269) | −116.3 | −103.6 | −121.9 | −108.6 | −141.3 | −125.8 | −106.8 | −95.1 | −143.1 | −127.4 |
Pinocembrin (270) | −80.9 | −91.6 | −91.6 | −103.6 | −93.1 | −105.3 | −79.9 | −90.5 | −94.1 | −106.5 |
Pongaflavone (271) | −98.7 | −102.2 | −85.2 | −88.2 | −95.9 | −99.3 | −84.8 | −87.9 | −94.0 | −97.4 |
Quercetin (272) | −97.5 | −104.4 | −98.2 | −105.2 | −106.8 | −114.5 | −93.6 | −100.2 | −106.4 | −114.0 |
Quercetin 3-methyl ether (273) | −102.0 | −107.6 | −95.2 | −100.4 | −108.0 | −114.0 | −98.6 | −104.0 | −107.9 | −113.8 |
Remangiflavanone A (274) | −103.2 | −98.9 | −115.7 | −110.9 | −130.9 | −125.4 | −108.9 | −104.4 | −132.9 | −127.3 |
Remangiflavanone B (275) | −106.4 | −101.8 | −115.6 | −110.6 | −125.8 | −120.4 | −120.7 | −115.5 | −128.9 | −123.3 |
Sanggenon G (276) | no dock | no dock | −174.6 | −141.8 | −126.9 | −103.0 | −124.0 | −100.6 | −170.1 | −138.1 |
Sigmoidin A (277) | −116.3 | −111.3 | −120.4 | −115.2 | −125.9 | −120.5 | −121.9 | −116.6 | −135.0 | −129.2 |
Sigmoidin B (278) | −114.3 | −115.9 | −121.1 | −122.8 | −117.3 | −119.0 | −115.0 | −116.6 | −120.2 | −121.9 |
Sigmoidin L (279) | −114.4 | −114.5 | −117.4 | −117.5 | −126.1 | −126.3 | −115.8 | −116.0 | −116.5 | −116.6 |
Siraitiflavandiol (280) | −105.8 | −107.3 | −99.4 | −100.8 | −110.9 | −112.4 | −109.9 | −111.4 | −114.0 | −115.6 |
Solophenol D (281) | −131.5 | −124.5 | −127.8 | −121.0 | −143.8 | −136.1 | −127.1 | −120.2 | −139.4 | −132.0 |
Sophoraflavanone G (282) | −104.0 | −99.5 | −117.4 | −112.3 | −127.9 | −122.3 | −116.2 | −111.2 | −127.6 | −122.1 |
Sternbin (283) | −92.5 | −99.1 | −97.8 | −104.8 | −98.6 | −105.6 | −91.9 | −98.5 | −99.1 | −106.1 |
Sudachitin (284) | −108.2 | −109.3 | −98.7 | −99.7 | −116.4 | −117.6 | −102.3 | −103.4 | −116.1 | −117.3 |
Uvarinol (285) | −131.4 | −113.6 | −135.7 | −117.3 | −164.7 | −142.5 | −124.4 | −107.6 | −148.9 | −128.7 |
Vahliabiflavone (286) | −70.2 | −60.8 | −111.4 | −96.6 | −77.8 | −67.5 | −95.0 | −82.4 | −83.5 | −72.4 |
Vitexin (287) | −95.2 | −90.5 | −114.4 | −108.8 | −138.3 | −131.5 | −116.5 | −110.7 | −123.8 | −117.7 |
Wogonin (288) | −88.2 | −96.4 | −87.6 | −95.8 | −100.6 | −110.0 | −87.6 | −95.8 | −100.5 | −109.9 |
Isoflavonoids | ||||||||||
2″,3″-Epoxybolusanthol B (289) | −101.0 | −100.9 | −104.3 | −104.2 | −114.6 | −114.5 | −110.1 | −110.0 | −111.1 | −111.1 |
3′,5,7-Trihydroxy-4′-methoxy-5′,6-diprenylisoflavanone (290) | −128.1 | −121.3 | −122.6 | −116.0 | −128.6 | −121.7 | −121.9 | −115.4 | −134.3 | −127.1 |
4″-Hydroxydiphysolone (292) | −118.0 | −118.0 | −107.9 | −107.9 | −121.9 | −121.8 | −93.8 | −93.7 | −121.7 | −121.6 |
5,7-Dihydroxy-2′-methoxy-3′,4′-methylenedioxyisoflavanone (293) | −98.4 | −102.4 | −98.4 | −102.4 | −102.7 | −106.8 | −99.0 | −103.0 | −115.0 | −119.6 |
6a-Hydroxyphaseollin (291) | −96.4 | −99.5 | −90.7 | −93.6 | −90.3 | −93.2 | −93.7 | −96.6 | −91.6 | −94.5 |
Amorphaquinone (294) | −99.4 | −101.8 | −89.3 | −91.4 | −100.6 | −103.0 | −69.6 | −71.3 | −106.4 | −108.9 |
Asphodelin A (295) | −87.0 | −96.8 | −86.4 | −96.1 | −90.3 | −100.5 | −83.0 | −92.3 | −91.9 | −102.2 |
Bidwillon A (296) | −115.7 | −112.1 | −128.3 | −124.3 | −122.4 | −118.6 | −120.6 | −116.9 | −125.8 | −121.9 |
Bolucarpan A (297) | −93.9 | −94.2 | −87.2 | −87.5 | −97.9 | −98.2 | −79.5 | −79.8 | −61.3 | −61.5 |
Bolucarpan B (298) | −98.9 | −99.4 | −88.0 | −88.4 | −98.3 | −98.7 | −79.3 | −79.6 | −76.3 | −76.7 |
Bolucarpan D (299) | −88.2 | −91.2 | −85.6 | −88.5 | −91.7 | −94.8 | −67.2 | −69.4 | −71.1 | −73.5 |
Bolusanthol B (300) | −97.2 | −98.6 | −101.4 | −102.8 | −112.0 | −113.5 | −108.2 | −109.7 | −111.7 | −113.2 |
Cajanol (301) | −91.9 | −97.0 | −87.6 | −92.4 | −97.6 | −103.0 | −101.5 | −107.1 | −107.1 | −113.0 |
Chandalone (302) | −119.9 | −116.6 | −124.1 | −120.7 | −124.5 | −121.1 | −113.8 | −110.6 | −130.9 | −127.3 |
Dalversinol A (303) | −120.3 | −115.1 | −111.4 | −106.6 | −123.2 | −117.9 | −79.6 | −76.2 | −118.2 | −113.1 |
Derrisin (304) | −81.0 | −77.2 | −88.8 | −84.7 | −98.8 | −94.2 | −66.7 | −63.6 | −82.4 | −78.6 |
Erybraedin A (305) | −109.4 | −107.4 | −104.4 | −102.5 | −116.5 | −114.4 | −74.9 | −73.6 | −109.3 | −107.3 |
Erybraedin D (306) | −98.5 | −96.9 | −99.9 | −98.3 | −105.7 | −104.0 | −73.3 | −72.1 | −97.4 | −95.9 |
Erypoegin I (307) | −108.7 | −108.8 | −95.7 | −95.8 | −110.1 | −110.2 | −95.9 | −96.0 | −103.0 | −103.2 |
Erysubin F (308) | −123.6 | −121.6 | −135.4 | −133.2 | −126.5 | −124.4 | −125.2 | −123.2 | −128.9 | −126.8 |
Eryvarin V (309) | −105.6 | −101.2 | −101.7 | −97.4 | −110.4 | −105.7 | −110.2 | −105.6 | −125.3 | −120.0 |
Eryvarin W (310) | −120.3 | −118.3 | −115.2 | −113.4 | −128.6 | −126.5 | −106.3 | −104.6 | −118.6 | −116.7 |
Eryzerin C (311) | −115.2 | −113.0 | −120.4 | −118.0 | −117.2 | −114.9 | −112.0 | −109.8 | −131.7 | −129.1 |
Eryzerin D (312) | −106.5 | −104.6 | −116.4 | −114.3 | −113.9 | −111.8 | −98.4 | −96.7 | −120.7 | −118.5 |
Euchretin A (313) | −42.4 | −38.3 | −127.9 | −115.7 | −144.2 | −130.4 | −117.4 | −106.2 | −141.5 | −127.9 |
Gancaonin C (314) | −108.6 | −110.3 | −107.5 | −109.2 | −109.9 | −111.7 | −106.4 | −108.1 | −116.1 | −117.9 |
Genistein (315) | −83.6 | −93.0 | −87.7 | −97.5 | −93.6 | −104.1 | −78.7 | −87.6 | −100.1 | −111.3 |
Glycyrrhisoflavone (316) | −113.9 | −115.7 | −116.0 | −117.8 | −113.6 | −115.4 | −108.8 | −110.6 | −124.3 | −126.3 |
Hispaglabridin A (317) | −103.5 | −101.6 | −115.5 | −113.4 | −116.1 | −114.0 | −108.9 | −106.9 | −116.0 | −113.9 |
Hispaglabridin B (318) | −12.3 | −12.1 | −88.8 | −87.4 | −103.6 | −101.9 | −100.8 | −99.1 | −107.7 | −105.9 |
Hydroxycristacarpone (319) | −101.4 | −101.6 | −95.9 | −96.0 | −109.3 | −109.4 | −89.6 | −89.7 | −103.1 | −103.2 |
Isoneorautenol (320) | −86.4 | −90.6 | −86.8 | −91.0 | −96.5 | −101.2 | −55.5 | −58.2 | −109.7 | −115.1 |
Lachnoisoflavone A (321) | −103.1 | −104.9 | −101.4 | −103.2 | −110.5 | −112.4 | −99.6 | −101.4 | −123.9 | −126.1 |
Licoisoflavanone (322) | −95.8 | −97.4 | −96.5 | −98.1 | −114.9 | −116.7 | −104.0 | −105.6 | −100.2 | −101.8 |
Licoricidin (323) | −119.0 | −113.9 | −126.1 | −120.6 | −135.0 | −129.1 | −118.8 | −113.6 | −127.4 | −121.9 |
Lupinalbin C (324) | −96.8 | −97.1 | −105.3 | −105.6 | −104.4 | −104.7 | −89.3 | −89.5 | −119.0 | −119.3 |
Mucronulatol (326) | −93.3 | −99.9 | −91.9 | −98.4 | −98.5 | −105.5 | −94.5 | −101.3 | −106.1 | −113.7 |
Neomillinol (325) | −95.6 | −99.9 | −98.4 | −102.8 | −101.7 | −106.2 | −99.6 | −104.0 | −110.3 | −115.2 |
Pendulone (327) | −94.6 | −99.8 | −88.5 | −93.4 | −98.8 | −104.2 | −85.9 | −90.7 | −101.5 | −107.1 |
Phyllanone B (328) | −128.0 | −121.2 | −116.4 | −110.2 | −130.5 | −123.5 | −102.9 | −97.4 | −128.9 | −122.0 |
Shinpterocarpin (329) | −92.0 | −96.4 | −95.6 | −100.2 | −98.6 | −103.4 | −80.0 | −83.9 | −100.8 | −105.7 |
Neoflavonoids | ||||||||||
Inophyllum A (330) | −83.4 | −81.1 | −89.4 | −86.9 | −98.2 | −95.5 | −65.5 | −63.6 | −95.6 | −93.0 |
Inophyllum C (331) | −69.8 | −68.0 | −90.5 | −88.1 | −111.3 | −108.4 | −82.8 | −80.7 | −92.6 | −90.1 |
Mammea A/BA (332) | −111.4 | −108.1 | −102.7 | −99.6 | −125.5 | −121.8 | −114.4 | −111.1 | −126.0 | −122.3 |
Mammea A/BB (333) | −120.0 | −116.5 | −104.3 | −101.3 | −116.1 | −112.7 | −115.5 | −112.1 | −124.5 | −120.9 |
Mesuol (334) | −104.8 | −102.9 | −104.6 | −102.7 | −123.7 | −121.5 | −109.3 | −107.4 | −130.8 | −128.4 |
Pterocarpans | ||||||||||
1-Methoxyphaseollidin (356) | −99.1 | −100.7 | −101.6 | −103.2 | −119.3 | −121.3 | −111.5 | −113.3 | −117.9 | −119.8 |
Aracarpene 1 (357) | −87.3 | −93.8 | −95.1 | −102.1 | −105.2 | −113.0 | −82.9 | −89.1 | −102.9 | −110.5 |
Aracarpene 2 (358) | −88.0 | −94.5 | −96.0 | −103.1 | −106.6 | −114.4 | −88.3 | −94.8 | −103.1 | −110.7 |
Calopocarpin (360) | −99.5 | −104.1 | −104.3 | −109.2 | −101.6 | −106.3 | −104.8 | −109.7 | −110.9 | −116.1 |
Cristacarpin (359) | −109.1 | −110.9 | −101.9 | −103.5 | −109.6 | −111.3 | −100.9 | −102.5 | −108.3 | −110.0 |
Erythbidin D (362) | −94.8 | −101.7 | −95.5 | −102.5 | −95.5 | −102.5 | −91.2 | −97.9 | −104.1 | −111.8 |
Eryzerin E (363) | −107.5 | −103.0 | −121.3 | −116.2 | −125.3 | −120.0 | −118.2 | −113.3 | −120.5 | −115.4 |
Fuscacarpan B (364) | −100.7 | −100.8 | −101.0 | −101.2 | −105.8 | −105.9 | −101.5 | −101.6 | −101.5 | −101.6 |
Fuscacarpan C (365) | −98.5 | −98.6 | −102.0 | −102.1 | −109.7 | −109.9 | −97.3 | −97.4 | −102.5 | −102.7 |
Glycyrol (366) | −108.1 | −108.6 | −110.1 | −110.6 | −119.8 | −120.4 | −94.6 | −95.1 | −129.1 | −129.8 |
Glycyrrhizol A (367) | −125.4 | −120.4 | −127.8 | −122.6 | −127.4 | −122.3 | −89.6 | −85.9 | −123.9 | −118.9 |
Glycyrrhizol B (368) | −96.7 | −98.6 | −99.8 | −101.8 | −104.4 | −106.4 | −82.4 | −84.1 | −93.4 | −95.3 |
Sandwicensin (369) | −97.6 | −100.7 | −103.9 | −107.2 | −110.9 | −114.4 | −97.1 | −100.2 | −112.0 | −115.6 |
Variabilin (370) | −89.5 | −96.1 | −91.6 | −98.4 | −92.2 | −99.0 | −96.5 | −103.6 | −103.6 | −111.2 |
ent-Sophoracarpan A (361) | −85.4 | −91.7 | −82.4 | −88.5 | −89.5 | −96.1 | −78.0 | −83.7 | −101.3 | −108.7 |
Chromones | ||||||||||
3-(3-Hydroxy-4-methoxybenzylidene)-6,7-dimethoxy-4-chromanone (371) | −96.1 | −98.8 | −100.2 | −102.9 | −113.2 | −116.4 | −94.0 | −96.6 | −106.8 | −109.8 |
4′,5,7-Trihydroxy-6,8-dimethylhomoisoflavanone (372) | −91.4 | −96.6 | −94.3 | −99.7 | −102.7 | −108.6 | −74.9 | −79.2 | −117.4 | −124.1 |
4′,5,7-Trihydroxy-6-methylhomoisoflavanone (373) | −87.9 | −94.4 | −98.8 | −106.1 | −101.1 | −108.6 | −83.4 | −89.5 | −114.3 | −122.7 |
7-O-Methylbonducellin (374) | −89.2 | −96.2 | −92.6 | −99.8 | −99.0 | −106.8 | −90.1 | −97.2 | −99.6 | −107.4 |
8-Methylophiopogonanone B (375) | −95.4 | −99.5 | −95.4 | −99.5 | −103.5 | −107.8 | −89.3 | −93.1 | −123.3 | −128.5 |
Bonducellin (376) | −86.9 | −95.3 | −92.9 | −101.8 | −101.9 | −111.7 | −85.9 | −94.1 | −98.8 | −108.3 |
Odoratumone A (377) | −98.7 | −101.3 | −104.2 | −106.8 | −105.6 | −108.3 | −92.4 | −94.7 | −124.9 | −128.1 |
Sappanone A 3′,4′-methylene ether (378) | −94.0 | −101.4 | −97.7 | −105.3 | −107.7 | −116.1 | −90.7 | −97.9 | −104.7 | −112.9 |
Sappanone A 4′-methyl ether (379) | −90.9 | −97.9 | −95.3 | −102.6 | −104.9 | −112.9 | −88.9 | −95.7 | −96.4 | −103.7 |
Sappanone A trimethyl ether (380) | −92.4 | −96.5 | −101.6 | −106.1 | −110.3 | −115.2 | −78.7 | −82.2 | −102.3 | −106.8 |
Condensed Tannins | ||||||||||
GB 1 (381) | −76.3 | −66.6 | −123.2 | −107.6 | −107.4 | −93.8 | −92.9 | −81.1 | −91.9 | −80.2 |
Proanthocyanidin A1 (382) | −40.8 | −35.2 | −110.1 | −95.1 | −92.8 | −80.2 | −97.6 | −84.3 | −121.2 | −104.7 |
Proanthocyanidin A2 (383) | −12.3 | −10.6 | −105.7 | −91.3 | −122.7 | −106.0 | −89.7 | −77.5 | −123.7 | −106.9 |
Procyanidin B4 (384) | −111.1 | −95.9 | −145.7 | −125.8 | −120.6 | −104.0 | −120.5 | −104.0 | −99.6 | −86.0 |
Procyanidin B5 (385) | −77.8 | −67.1 | −142.5 | −123.0 | −153.0 | −132.1 | −74.1 | −63.9 | −128.4 | −110.8 |
Procyanidin B6 (386) | −41.1 | −35.5 | −148.1 | −127.8 | −131.9 | −113.8 | −89.6 | −77.4 | −161.6 | −139.5 |
Teatannin (387) | −119.7 | −112.9 | −113.6 | −107.2 | −133.0 | −125.5 | −115.2 | −108.7 | −145.4 | −137.2 |
Coumarins | ||||||||||
4,5′,8′-Trihydroxy-5-methyl-3,7′-bicoumarin (344) | −106.7 | −108.6 | −103.0 | −104.9 | −107.6 | −109.6 | −94.2 | −95.9 | −105.2 | −107.0 |
6-Geranyl-5,7-dihydroxy-8(2-methylbutanoyl)-4-phenylcoumarin (345) | −139.0 | −128.2 | −124.6 | −114.8 | −141.0 | −130.0 | −125.9 | −116.0 | −149.2 | −137.6 |
(–)-Heliettin (354) | −71.0 | −90.7 | −73.4 | −93.8 | −74.5 | −95.1 | −67.3 | −86.0 | −75.4 | −96.3 |
Aesculin (347) | −104.4 | −107.6 | −99.4 | −102.4 | −111.8 | −115.1 | −99.0 | −102.0 | −121.1 | −124.7 |
Alloimperatorin (346) | −97.9 | −108.9 | −92.2 | −102.6 | −102.0 | −113.4 | −84.0 | −93.5 | −101.6 | −113.0 |
Anofinic acid (348) | −71.4 | −87.2 | −71.4 | −87.1 | −80.1 | −97.7 | −82.0 | −100.1 | −79.9 | −97.6 |
Calaustralin (349) | −115.4 | −112.2 | −104.9 | −101.9 | −121.1 | −117.8 | −101.9 | −99.1 | −109.5 | −106.5 |
Calophyllolide (350) | −102.1 | −98.3 | −102.8 | −98.9 | −111.2 | −107.1 | −102.5 | −98.7 | −108.8 | −104.8 |
Dicoumarol (351) | −95.1 | −98.3 | −93.1 | −96.3 | −102.9 | −106.4 | −95.2 | −98.4 | −118.7 | −122.8 |
Dipetalolactone (352) | −84.1 | −89.3 | −80.4 | −85.4 | −105.9 | −112.4 | −86.3 | −91.7 | −104.6 | −111.1 |
Glycycoumarin (353) | −107.2 | −107.5 | −112.6 | −112.9 | −118.7 | −119.1 | −106.0 | −106.4 | −122.7 | −123.1 |
Marmesin (355) | −83.0 | −95.2 | −83.0 | −95.2 | −86.7 | −99.4 | −82.4 | −94.6 | −93.6 | −107.4 |
Stilbenoids | ||||||||||
2-(2,4-Dihydroxyphenyl-5-(1-propenyl)benzofurans (388) | −94.3 | −105.3 | −95.4 | −106.6 | −102.1 | −114.1 | −95.9 | −107.2 | −104.4 | −116.7 |
Albanol A (389) | no dock | no dock | −142.0 | −123.7 | no dock | no dock | −100.1 | −87.2 | −136.8 | −119.2 |
Albanol B (390) | no dock | no dock | −106.6 | −93.0 | −75.9 | −66.3 | −110.2 | −96.2 | −135.2 | −118.0 |
Amorfrutin A (391) | −114.0 | −117.4 | −105.8 | −109.0 | −113.2 | −116.6 | −97.0 | −99.9 | −126.9 | −130.7 |
Cajaninstilbene acid (392) | −117.7 | −121.4 | −107.9 | −111.3 | −115.8 | −119.4 | −53.3 | −55.0 | −113.5 | −117.1 |
Calodenin B (393) | −159.1 | −141.9 | −155.9 | −139.0 | −158.9 | −141.6 | −143.8 | −128.2 | −165.3 | −147.4 |
Centrolobofuran (394) | −87.2 | −98.7 | −92.9 | −105.1 | −94.2 | −106.6 | −95.3 | −107.9 | −106.0 | −120.0 |
Cochinchinenene A (395) | −112.8 | −99.6 | −143.0 | −126.2 | −123.9 | −109.3 | −112.9 | −99.7 | −137.4 | −121.3 |
Cochinchinenene B (396) | −122.7 | −110.2 | −142.7 | −128.2 | −131.4 | −118.1 | −127.9 | −114.9 | −136.1 | −122.3 |
Cochinchinenene C (397) | −110.4 | −100.1 | −137.3 | −124.5 | −137.0 | −124.2 | −104.5 | −94.8 | −127.7 | −115.8 |
Cochinchinenene D (398) | −119.6 | −109.5 | −140.6 | −128.7 | −135.7 | −124.2 | −122.6 | −112.2 | −127.6 | −116.8 |
Egonol (399) | −114.9 | −120.0 | −116.0 | −121.2 | −116.8 | −122.0 | −107.2 | −112.0 | −120.4 | −125.8 |
Erypoegin F (400) | −117.7 | −119.8 | −115.7 | −117.8 | −126.7 | −128.9 | −115.8 | −117.9 | −118.2 | −120.3 |
Erythbidin E (401) | −89.9 | −101.8 | −95.4 | −108.0 | −98.2 | −111.2 | −92.7 | −104.9 | −103.3 | −117.0 |
Eryvarin Q (402) | −137.9 | −133.9 | −122.7 | −119.1 | −135.8 | −131.8 | −136.1 | −132.1 | −140.3 | −136.2 |
Gancaonin I (403) | −112.2 | −114.0 | −112.2 | −114.0 | −117.2 | −119.0 | −111.0 | −112.7 | −118.3 | −120.2 |
Glyinflanin H (404) | −98.9 | −105.3 | −97.7 | −104.0 | −101.5 | −108.1 | −103.0 | −109.6 | −110.3 | −117.4 |
Kuwanol A (405) | no dock | no dock | −149.0 | −129.6 | no dock | no dock | −48.6 | −42.3 | −142.3 | −123.8 |
Licobenzofuran (406) | −115.9 | −117.8 | −128.7 | −130.8 | −119.7 | −121.6 | −119.7 | −121.6 | −123.9 | −125.9 |
Licocoumarone (407) | −110.3 | −113.6 | −110.1 | −113.4 | −117.1 | −120.6 | −104.5 | −107.6 | −116.9 | −120.4 |
Mulberrofuran D (408) | −135.0 | −127.0 | −142.6 | −134.1 | −153.3 | −144.2 | −126.6 | −119.1 | −148.9 | −140.1 |
Mulberrofuran Y (409) | −121.9 | −118.1 | −129.1 | −125.1 | −143.6 | −139.1 | −130.2 | −126.2 | −134.1 | −129.9 |
Pinosylvin (410) | −76.0 | −91.6 | −81.6 | −98.3 | −84.8 | −102.2 | −87.5 | −105.5 | −86.5 | −104.2 |
Schweinfurthin A (411) | −84.9 | −74.6 | −139.0 | −122.1 | −123.4 | −108.3 | −133.1 | −116.9 | −134.6 | −118.2 |
Shanciguol 3-methyl ether (412) | −123.9 | −116.9 | −130.4 | −123.0 | −133.7 | −126.1 | −121.4 | −114.5 | −129.6 | −122.3 |
Stemofuran R (413) | −104.6 | −109.0 | −105.1 | −109.5 | −104.8 | −109.2 | −110.5 | −115.2 | −109.0 | −113.6 |
Stilbostemin S (414) | −98.5 | −107.2 | −100.0 | −108.9 | −105.7 | −115.1 | −89.9 | −97.8 | −107.4 | −116.9 |
Thunberginol F (415) | −90.2 | −100.4 | −94.5 | −105.1 | −100.3 | −111.6 | −98.7 | −109.7 | −111.0 | −123.4 |
(7E,7′R,8′R)-ε-Viniferin (416) | −104.3 | −97.5 | −134.4 | −125.7 | −89.7 | −83.9 | −111.9 | −104.7 | −121.5 | −113.6 |
(7E,7′S,8′S)-ε-Viniferin (417) | −106.1 | −99.3 | −134.6 | −125.9 | −134.2 | −125.5 | −116.2 | −108.7 | −128.6 | −120.3 |
Phenylpropanoids and Lignans | ||||||||||
(E)-Cinnamaldehyde (418) | −59.6 | −84.2 | −64.5 | −91.0 | −69.6 | −98.2 | −62.4 | −88.0 | −70.9 | −100.0 |
3,4-Dimethylcinnamaldehyde (419) | −68.2 | −90.2 | −73.0 | −96.6 | −75.0 | −99.3 | −72.9 | −96.5 | −82.0 | −108.6 |
Methyleugenol (422) | −66.2 | −84.6 | −77.6 | −99.2 | −70.8 | −90.4 | −74.8 | −95.5 | −85.3 | −109.0 |
p-Coumaraldehyde (420) | −66.1 | −89.9 | −71.4 | −97.1 | −66.4 | −90.2 | −67.0 | −91.1 | −74.8 | −101.6 |
p-Methoxycinnamaldehyde (421) | −69.2 | −91.2 | −69.1 | −91.1 | −81.1 | −106.9 | −72.8 | −96.0 | −83.5 | −110.1 |
(−)-Asarinin (423) | −107.5 | −109.2 | −111.5 | −113.3 | −114.5 | −116.3 | −115.6 | −117.4 | −111.4 | −113.2 |
Nordihydroguaiaretic acid (424) | −107.9 | −115.6 | −104.4 | −111.8 | −103.3 | −110.6 | −98.0 | −105.0 | −115.6 | −123.9 |
Xanthones | ||||||||||
2-Deoxy-4-Hydroxycudratricusxanthone D (425) | −101.5 | −99.5 | −106.9 | −104.8 | −111.1 | −109.0 | −99.0 | −97.1 | −112.2 | −110.0 |
Calozeyloxanthone (426) | −95.4 | −94.9 | −88.9 | −88.4 | −101.4 | −100.8 | −100.6 | −100.0 | −81.5 | −81.0 |
Cycloartobiloxanthone (427) | −122.5 | −116.3 | −101.7 | −96.6 | −100.2 | −95.1 | −83.5 | −79.3 | −100.7 | −95.6 |
Formoxanthone C (428) | −102.4 | −100.2 | −100.5 | −98.3 | −121.3 | −118.8 | −101.7 | −99.5 | −112.7 | −110.3 |
Garciniacowone (429) | −108.3 | −100.4 | −135.4 | −125.5 | −139.0 | −128.9 | −109.6 | −101.6 | −146.0 | −135.3 |
Globulixanthone C (430) | −92.0 | −96.1 | −91.1 | −95.1 | −95.4 | −99.7 | −82.4 | −86.1 | −101.4 | −105.9 |
Globulixanthone D (431) | −104.1 | −107.0 | −106.5 | −109.4 | −116.1 | −119.3 | −91.0 | −93.5 | −114.5 | −117.7 |
Globulixanthone E (432) | −11.6 | −9.7 | −116.0 | −97.9 | −140.1 | −118.2 | −69.0 | −58.2 | −111.3 | −93.9 |
Morellin (433) | −104.3 | −91.9 | −127.6 | −112.3 | −118.7 | −104.5 | −78.8 | −69.4 | −93.4 | −82.3 |
Nigrolineaxanthone N (434) | −110.2 | −107.6 | −120.6 | −117.9 | −125.2 | −122.4 | −104.8 | −102.4 | −133.5 | −130.4 |
Pinselin (435) | −86.6 | −93.0 | −92.7 | −99.6 | −94.3 | −101.3 | −80.8 | −86.7 | −101.7 | −109.2 |
Scortechinone B (436) | −20.9 | −17.9 | −138.5 | −118.6 | −85.9 | −73.5 | −120.0 | −102.7 | −112.6 | −96.4 |
Symphonin (437) | −110.8 | −103.7 | −105.9 | −99.2 | −120.7 | −113.0 | −101.8 | −95.3 | −110.4 | −103.4 |
Hydrolyzable Tannins | ||||||||||
1,2,3,4,6-Pentagalloylglucose (335) | −74.0 | −54.3 | −194.4 | −142.7 | −122.4 | −89.8 | −98.8 | −72.5 | −175.1 | −128.5 |
Aceritannin (438) | −142.1 | −131.6 | −142.0 | −131.5 | −146.2 | −135.3 | −133.5 | −123.6 | −138.3 | −128.1 |
Ginnalin B (439) | −103.7 | −109.4 | −104.5 | −110.2 | −113.9 | −120.2 | −107.1 | −113.1 | −119.6 | −126.2 |
Ginnalin C (440) | −104.5 | −110.3 | −107.2 | −113.1 | −107.1 | −113.0 | −101.3 | −106.9 | −117.4 | −123.9 |
Panconoside A (441) | −99.9 | −82.6 | −140.4 | −116.0 | −166.3 | −137.5 | −98.5 | −81.4 | −164.5 | −136.0 |
Miscellaneous Phenolics | ||||||||||
1,3,7,9-Tetrahydroxy-4,6-dimethyl-2,8-bis(2-methyl-propanoyl)dibenzofuran (442) | −111.5 | −108.8 | −111.0 | −108.3 | −109.4 | −106.8 | −104.8 | −102.3 | −128.2 | −125.0 |
2′,4′-Dihydroxy-6′-methoxy-3′-methylacetophenone (443) | −69.8 | −86.3 | −70.2 | −86.8 | −72.3 | −89.4 | −67.4 | −83.4 | −77.1 | −95.4 |
3′,4′-Dihydroxyacetophenone (444) | −62.5 | −84.1 | −62.0 | −83.5 | −72.1 | −97.1 | −64.4 | −86.8 | −72.7 | −97.9 |
4′-O-Methylhonokiol (446) | −103.6 | −113.8 | −105.3 | −115.7 | −101.5 | −111.5 | −102.9 | −113.0 | −113.7 | −124.9 |
4-Deoxyadhumulone 2″,3″-epoxide (445) | −101.5 | −102.4 | −100.9 | −101.7 | −115.7 | −116.6 | −105.4 | −106.3 | −125.9 | −127.0 |
7-(3,4-Dihydroxy-5-methoxyphenyl)-1-phenyl-4-hepten-3-one (447) | −115.0 | −120.1 | −112.9 | −117.9 | −113.5 | −118.5 | −109.6 | −114.5 | −122.4 | −127.8 |
Agrimol C (449) | −108.6 | −89.3 | −130.9 | −107.6 | −128.1 | −105.3 | −101.8 | −83.7 | −164.9 | −135.6 |
Agrimol F (450) | −105.7 | −88.2 | −133.1 | −111.0 | −146.5 | −122.2 | −91.4 | −76.2 | −152.2 | −126.9 |
Agrimol G (451) | −16.9 | −13.9 | −146.7 | −120.6 | −146.0 | −120.0 | −101.2 | −83.2 | −153.9 | −126.5 |
Arzanol (452) | −110.9 | −108.0 | −122.3 | −119.1 | −125.7 | −122.4 | −112.6 | −109.7 | −133.3 | −129.9 |
Aspidinol C (448) | −81.8 | −96.8 | −78.0 | −92.3 | −79.0 | −93.5 | −77.5 | −91.7 | −87.3 | −103.3 |
Bruguierol C (453) | −76.4 | −93.0 | −74.1 | −90.1 | −71.2 | −86.7 | −67.5 | −82.2 | −73.2 | −89.0 |
Cearoin (454) | −82.7 | −95.1 | −89.1 | −102.5 | −86.1 | −99.1 | −84.4 | −97.1 | −107.1 | −123.1 |
Citrusnin A (455) | −90.1 | −105.4 | −99.2 | −116.1 | −89.1 | −104.2 | −100.0 | −117.0 | −107.2 | −125.4 |
Cochinchinenin B (456) | −128.3 | −113.1 | −153.5 | −135.3 | −150.1 | −132.3 | −120.0 | −105.8 | −151.3 | −133.4 |
Cochinchinenin C (457) | −133.8 | −118.0 | −155.2 | −136.8 | −167.6 | −147.8 | −85.7 | −75.5 | −151.0 | −133.1 |
Drummondin D (458) | −134.4 | −122.0 | −117.8 | −106.9 | −129.1 | −117.2 | −99.6 | −90.4 | −107.1 | −97.3 |
Drummondin E (459) | −138.3 | −125.4 | −128.9 | −116.9 | −136.5 | −123.8 | −96.9 | −87.8 | −128.4 | −116.5 |
Eleutherol (460) | −79.3 | −91.2 | −89.8 | −103.3 | −89.0 | −102.4 | −74.5 | −85.7 | −91.3 | −105.0 |
Ellagicacid (461) | −95.0 | −101.7 | −82.8 | −88.7 | −109.3 | −117.1 | −84.2 | −90.2 | −103.6 | −111.0 |
Epicoccolide A (462) | −87.2 | −87.0 | −87.0 | −86.8 | −107.4 | −107.2 | −73.9 | −73.7 | −99.3 | −99.1 |
Gibbilimbol A (464) | −93.0 | −108.7 | −91.6 | −107.1 | −95.0 | −111.1 | −95.1 | −111.2 | −105.8 | −123.7 |
Gibbilimbol B (465) | −88.3 | −103.3 | −95.2 | −111.3 | −93.4 | −109.2 | −92.8 | −108.6 | −100.8 | −117.9 |
Grifolin (466) | −112.5 | −117.2 | −115.3 | −120.2 | −118.4 | −123.4 | −100.7 | −104.9 | −128.3 | −133.7 |
Hyperbrasilol A (467) | −87.1 | −75.6 | −137.0 | −118.9 | −121.2 | −105.1 | −79.6 | −69.1 | −88.8 | −77.0 |
Hyperbrasilol B (468) | −129.4 | −113.4 | −127.0 | −111.3 | −139.0 | −121.8 | −97.3 | −85.3 | −115.4 | −101.1 |
Hyperbrasilol C (469) | −149.3 | −130.6 | −129.2 | −113.1 | −147.7 | −129.3 | −77.3 | −67.6 | −143.4 | −125.5 |
Isodrummondin D (470) | −107.9 | −98.0 | −125.7 | −114.2 | −142.8 | −129.7 | −77.9 | −70.7 | −117.5 | −106.7 |
Isohyperbrasilol B (471) | −97.3 | −85.2 | −126.6 | −110.9 | −134.5 | −117.8 | −99.3 | −87.0 | −128.4 | −112.5 |
Isouliginosin B (472) | −119.3 | −108.2 | −123.7 | −112.1 | −118.7 | −107.7 | −99.4 | −90.1 | −121.2 | −109.9 |
Italipyrone (473) | −115.0 | −112.1 | −107.7 | −105.0 | −125.3 | −122.2 | −107.7 | −105.0 | −129.2 | −126.0 |
Knerachelin A (474) | −104.9 | −112.6 | −96.8 | −104.0 | −106.5 | −114.3 | −103.3 | −111.0 | −123.9 | −133.0 |
Knerachelin B (475) | −93.2 | −103.6 | −95.1 | −105.7 | −101.1 | −112.5 | −95.2 | −105.9 | −109.5 | −121.8 |
Magnolol (476) | −97.3 | −108.8 | −102.5 | −114.6 | −97.0 | −108.4 | −99.1 | −110.8 | −107.3 | −119.9 |
Myrtucommulone A (477) | −13.8 | −11.4 | −122.2 | −100.5 | −36.0 | −29.6 | −72.1 | −59.2 | no dock | no dock |
Myrtucommulone B (478) | −68.2 | −65.8 | −96.1 | −92.6 | −106.3 | −102.5 | −77.3 | −74.6 | −85.1 | −82.1 |
Obovatol (479) | −95.5 | −104.7 | −104.6 | −114.7 | −101.7 | −111.5 | −95.4 | −104.6 | −110.7 | −121.3 |
Oenostacin (480) | −96.0 | −107.3 | −98.4 | −110.0 | −106.2 | −118.7 | −103.6 | −115.8 | −113.1 | −126.4 |
Paeonol (481) | −62.1 | −81.2 | −66.5 | −86.9 | −72.6 | −95.0 | −69.1 | −90.4 | −83.7 | −109.5 |
Perlatolic acid (482) | −137.2 | −129.3 | −127.1 | −119.8 | −145.4 | −136.9 | −119.9 | −113.0 | −145.6 | −137.1 |
Plicatipyrone (483) | −106.6 | −102.5 | −104.3 | −100.3 | −118.2 | −113.7 | −100.8 | −96.9 | −130.9 | −125.8 |
Propterol (484) | −89.5 | −102.9 | −91.0 | −104.6 | −91.9 | −105.7 | −89.7 | −103.2 | −101.7 | −117.0 |
Pulverulentone B (485) | −80.0 | −92.8 | −83.0 | −96.3 | −82.9 | −96.1 | −68.2 | −79.0 | −93.5 | −108.4 |
Quinquangulin (486) | −88.3 | −96.3 | −87.1 | −95.0 | −91.4 | −99.7 | −71.6 | −78.1 | −97.1 | −105.9 |
Rhodomyrtone (487) | −94.4 | −89.1 | −105.1 | −99.2 | −96.8 | −91.3 | −84.8 | −80.0 | −91.4 | −86.2 |
Rosmarinic acid (488) | −123.1 | −124.4 | −114.5 | −115.7 | −123.6 | −124.9 | −120.4 | −121.6 | −125.9 | −127.3 |
Rubanthrone A (489) | −100.2 | −99.6 | −96.2 | −95.6 | −115.9 | −115.2 | −94.3 | −93.7 | −100.1 | −99.5 |
Sampsone A (490) | −103.0 | −101.9 | −96.6 | −95.6 | −104.4 | −103.2 | −85.9 | −84.9 | −87.7 | −86.7 |
Sarothralen B (491) | −131.8 | −114.5 | −137.7 | −119.7 | −145.5 | −126.4 | −115.6 | −100.5 | −129.2 | −112.2 |
Sarothralen C (492) | −130.3 | −112.0 | −126.7 | −108.9 | −132.4 | −113.9 | −46.3 | −39.8 | −112.5 | −96.7 |
Sarothralen D (493) | −104.1 | −89.5 | −142.6 | −122.6 | −128.7 | −110.7 | −110.6 | −95.1 | −135.2 | −116.2 |
Shikonofuran C (494) | −118.9 | −120.3 | −120.8 | −122.3 | −120.1 | −121.5 | −116.3 | −117.7 | −128.2 | −129.7 |
Shikonofuran D (495) | −115.6 | −118.6 | −119.1 | −122.1 | −122.3 | −125.4 | −106.0 | −108.8 | −130.0 | −133.3 |
Shikonofuran E (496) | −123.0 | −124.7 | −122.9 | −124.6 | −125.9 | −127.6 | −104.1 | −105.6 | −132.3 | −134.1 |
Sinapic acid (497) | −77.3 | −91.5 | −90.1 | −106.6 | −84.8 | −100.3 | −88.8 | −105.1 | −86.5 | −102.3 |
Walrycin A (498) | −58.6 | −75.5 | −71.0 | −91.4 | −73.8 | −95.0 | −66.7 | −85.9 | −71.5 | −92.1 |
Quinones | ||||||||||
2,6-Dimethoxy-1,4-benzoquinone (336) | −60.2 | −78.5 | −70.2 | −91.5 | −70.7 | −92.1 | −67.4 | −87.8 | −73.1 | −95.2 |
2-Methyl-6-prenyl-1,4-benzoquinone (337) | −71.8 | −89.7 | −84.2 | −105.3 | −77.4 | −96.7 | −83.6 | −104.5 | −86.9 | −108.6 |
Omphalone (499) | −73.3 | −92.0 | −79.3 | −99.4 | −84.8 | −106.4 | −79.5 | −99.7 | −86.6 | −108.7 |
Primin (500) | −75.0 | −91.0 | −83.3 | −101.0 | −84.7 | −102.8 | −84.5 | −102.5 | −91.1 | −110.5 |
1,4-Naphthoquinone (338) | −56.7 | −75.4 | −65.3 | −86.8 | −67.6 | −89.9 | −61.1 | −81.3 | −69.8 | −92.8 |
2-Acetylnaphtho[2,3-b]furan-4,9-dione (339) | −78.6 | −90.9 | −90.9 | −105.2 | −89.5 | −103.5 | −85.9 | −99.3 | −95.6 | −110.5 |
Alkannin (340) | −94.7 | −103.1 | −95.5 | −104.0 | −103.8 | −113.0 | −84.1 | −91.6 | −107.0 | −116.5 |
Isobutyrylshikonin (341) | −108.3 | −109.6 | −99.7 | −100.9 | −116.8 | −118.3 | −82.1 | −83.1 | −120.5 | −122.0 |
Lapachol (501) | −86.1 | −99.3 | −87.0 | −100.3 | −89.4 | −103.1 | −88.6 | −102.2 | −101.5 | −117.1 |
Mamegakinone (502) | −86.8 | −86.6 | −92.1 | −91.8 | −103.5 | −103.2 | −82.5 | −82.3 | −93.5 | −93.3 |
Menadione (503) | −61.8 | −79.9 | −71.4 | −92.3 | −71.9 | −92.9 | −64.0 | −82.7 | −73.0 | −94.4 |
Rhinacanthin C (504) | −131.5 | −127.2 | −124.0 | −119.9 | −130.8 | −126.5 | −109.5 | −105.9 | −131.8 | −127.5 |
Rhinacanthin D (505) | −126.1 | −122.2 | −122.4 | −118.6 | −127.4 | −123.5 | −104.4 | −101.2 | −122.5 | −118.7 |
Rhinacanthin G (506) | −130.7 | −124.8 | −119.6 | −114.2 | −130.9 | −125.1 | −109.1 | −104.2 | −130.4 | −124.6 |
Rhinacanthin H (507) | −129.7 | −123.9 | −128.1 | −122.3 | −127.5 | −121.8 | −108.5 | −103.7 | −128.1 | −122.4 |
Rhinacanthin I (508) | −130.7 | −124.8 | −123.1 | −117.6 | −133.8 | −127.8 | −118.0 | −112.7 | −138.1 | −131.9 |
Rhinacanthin J (509) | −127.4 | −121.9 | −120.2 | −115.0 | −128.5 | −122.9 | −107.8 | −103.2 | −135.3 | −129.4 |
Rhinacanthin K (510) | −134.8 | −127.0 | −117.4 | −110.6 | −129.1 | −121.6 | −96.9 | −91.3 | −142.2 | −134.0 |
Rhinacanthin L (511) | −132.7 | −123.5 | −125.6 | −117.0 | −129.4 | −120.5 | −106.6 | −99.2 | −115.2 | −107.2 |
Rhinacanthin M (512) | −118.0 | −118.8 | −104.0 | −104.7 | −113.1 | −113.8 | −100.7 | −101.4 | −128.3 | −129.1 |
Shikonin acetate (513) | −103.6 | −107.7 | −104.0 | −108.1 | −112.4 | −116.9 | −81.5 | −84.8 | −118.5 | −123.2 |
β,β-Dimethylacrylshikonin (514) | −121.4 | −121.6 | −113.3 | −113.4 | −125.9 | −126.1 | −91.0 | −91.1 | −123.3 | −123.4 |
β-Hydroxyisovaleryshikonin (515) | −119.2 | −117.4 | −113.2 | −111.6 | −128.3 | −126.5 | −95.9 | −94.5 | −124.2 | −122.4 |
1-Hydroxy-3-hydroxymethylanthraquinone (516) | −79.2 | −89.9 | −81.6 | −92.6 | −89.9 | −102.0 | −74.5 | −84.5 | −93.7 | −106.3 |
Aloeemodin (518) | −85.2 | −94.8 | −86.5 | −96.2 | −95.6 | −106.3 | −75.5 | −83.9 | −96.6 | −107.4 |
Islandicin (519) | −83.7 | −93.1 | −85.9 | −95.5 | −93.2 | −103.6 | −73.1 | −81.3 | −92.9 | −103.3 |
Newbouldiaquinone (521) | −108.2 | −106.1 | −97.6 | −95.7 | −110.9 | −108.7 | −84.1 | −82.5 | −74.5 | −73.0 |
Newbouldiaquinone A (520) | −104.8 | −101.4 | −113.2 | −109.5 | −120.0 | −116.1 | −82.8 | −80.1 | −140.9 | −136.3 |
Rhein (522) | −86.4 | −94.5 | −89.6 | −98.0 | −98.6 | −107.8 | −77.4 | −84.7 | −100.0 | −109.4 |
15,16-Dihydrotanshinone I (517) | −79.0 | −87.0 | −84.7 | −93.3 | −97.5 | −107.3 | −71.4 | −78.6 | −93.1 | −102.6 |
Acetylene, Glucoside, and Other Miscellaneous Phytochemicals | ||||||||||
1,7-Diphenyl-4-(2-phenylethyl)-1-heptene-3,5-dione (530) | −126.7 | −125.5 | −113.3 | −112.3 | −129.5 | −128.2 | −117.8 | −116.7 | −139.8 | −138.5 |
1,7-Diphenyl-5-hepten-3-one (531) | −102.0 | −114.3 | −94.3 | −105.6 | −97.9 | −109.6 | −96.6 | −108.2 | −108.7 | −121.8 |
3'-Demothexycyclocurcumin (532) | −109.1 | −112.6 | −109.9 | −113.4 | −117.9 | −121.7 | −95.8 | −98.9 | −117.4 | −121.2 |
5,7-Dihydroxyphthalide (533) | −62.8 | −82.1 | −69.7 | −91.1 | −72.8 | −95.2 | −65.9 | −86.2 | −71.7 | −93.8 |
6-Methyl-4,5-dithia-2-octene (534) | −58.5 | −77.1 | −65.8 | −86.7 | −60.1 | −79.1 | −65.1 | −85.7 | −67.2 | −88.6 |
7-Epiclusianone (535) | −92.4 | −83.5 | −116.5 | −105.4 | −113.6 | −102.8 | −107.3 | −97.0 | −88.4 | −79.9 |
Allamandin (536) | −94.5 | −100.6 | −95.4 | −101.5 | −97.3 | −103.5 | −86.9 | −92.5 | −91.7 | −97.6 |
Allicin (537) | −56.7 | −74.8 | −63.3 | −83.4 | −57.0 | −75.1 | −59.1 | −77.8 | −66.2 | −87.3 |
Amadannulen (538) | −107.7 | −107.3 | −111.7 | −111.2 | −123.0 | −122.5 | −105.4 | −105.0 | −113.7 | −113.2 |
Anemonin (539) | −71.7 | −89.3 | −76.0 | −94.7 | −70.8 | −88.3 | −64.7 | −80.6 | −65.9 | −82.1 |
Antibiotic CZ 34 (540) | −83.7 | −99.7 | −75.6 | −90.0 | −77.9 | −92.8 | −85.9 | −102.2 | −84.8 | −101.0 |
Argutone (541) | −70.1 | −88.3 | −74.7 | −94.1 | −76.8 | −96.7 | −76.6 | −96.5 | −79.7 | −100.4 |
Bakuchiol (542) | −94.0 | −106.3 | −89.6 | −101.4 | −100.5 | −113.7 | −96.7 | −109.4 | −104.0 | −117.7 |
Brasiliensophyllic acid A (543) | −110.8 | −96.6 | −124.8 | −108.8 | −127.0 | −110.8 | −94.8 | −82.7 | −122.3 | −106.6 |
Brasiliensophyllic acid C (544) | −109.1 | −94.4 | −140.6 | −121.6 | −119.0 | −102.9 | −101.5 | −87.8 | −95.4 | −82.5 |
Centrolobin (545) | −102.6 | −108.8 | −103.0 | −109.2 | −110.6 | −117.2 | −106.3 | −112.7 | −116.5 | −123.5 |
Chamone I (546) | −107.6 | −93.3 | −125.2 | −108.5 | −106.2 | −92.1 | −106.2 | −92.1 | −103.3 | −89.5 |
Chamone II (547) | −68.0 | −59.0 | −130.2 | −113.0 | −109.2 | −94.8 | −80.5 | −69.9 | −97.2 | −84.3 |
Champanone A (548) | −87.4 | −98.9 | −93.3 | −105.6 | −95.2 | −107.8 | −97.3 | −110.1 | −103.7 | −117.4 |
Dhelwangin (549) | −84.1 | −99.5 | −82.9 | −98.1 | −82.9 | −98.1 | −85.1 | −100.7 | −95.1 | −112.6 |
Garcinoic acid (550) | −130.3 | −124.5 | −128.9 | −123.1 | −141.3 | −134.9 | −107.3 | −102.5 | −147.6 | −141.0 |
Ginkgolide A (551) | −94.7 | −91.8 | −101.4 | −98.3 | −94.5 | −91.5 | −73.9 | −71.6 | −73.9 | −71.6 |
Guttiferone E (552) | −119.4 | −101.6 | −139.9 | −119.0 | −117.5 | −100.0 | −109.1 | −92.8 | −97.4 | −82.9 |
Helipyrone B (553) | −97.6 | −104.1 | −81.6 | −87.1 | −97.7 | −104.2 | −92.2 | −98.3 | −110.0 | −117.3 |
Helipyrone C (554) | −90.2 | −97.8 | −78.8 | −85.4 | −92.2 | −99.9 | −84.7 | −91.8 | −105.0 | −113.7 |
Ialibinone A (555) | −86.4 | −88.6 | −90.7 | −93.0 | −96.1 | −98.6 | −85.7 | −87.9 | −80.7 | −82.8 |
Ialibinone B (556) | −82.0 | −84.1 | −85.4 | −87.6 | −96.0 | −98.5 | −81.4 | −83.5 | −78.5 | −80.5 |
Ialibinone C (557) | −85.8 | −86.8 | −94.3 | −95.4 | −100.6 | −101.8 | −89.2 | −90.3 | −86.9 | −88.0 |
Ialibinone D (558) | −87.2 | −88.3 | −94.0 | −95.2 | −100.4 | −101.6 | −84.3 | −85.3 | −82.1 | −83.1 |
Isobrasiliensophyllic acid A (559) | −109.8 | −95.7 | −130.4 | −113.7 | −123.7 | −107.9 | −87.2 | −76.1 | −102.2 | −89.1 |
Moskachan C (560) | −82.1 | −97.5 | −88.7 | −105.3 | −87.5 | −103.9 | −89.0 | −105.6 | −98.3 | −116.6 |
Nimbolide (561) | −94.3 | −87.5 | −111.7 | −103.5 | −126.4 | −117.2 | −95.0 | −88.0 | −82.3 | −76.3 |
Pectinolide H (562) | −98.3 | −109.5 | −89.0 | −99.2 | −98.5 | −109.9 | −102.4 | −114.1 | −109.9 | −122.5 |
Propolone A (563) | −61.3 | −55.4 | −111.8 | −101.1 | −94.9 | −85.8 | −104.3 | −94.3 | −91.0 | −82.3 |
Sellovicine B (564) | −84.5 | −98.5 | −86.5 | −100.9 | −85.2 | −99.3 | −86.9 | −101.4 | −99.8 | −116.4 |
Simonin A (565) | −128.9 | −124.1 | −106.9 | −103.0 | −116.1 | −111.8 | −102.6 | −98.8 | −105.0 | −101.1 |
Tenulin (566) | −87.5 | −93.3 | −82.7 | −88.2 | −85.7 | −91.4 | −74.8 | −79.7 | −76.7 | −81.8 |
Atractylodin (522) | −78.7 | −99.9 | −83.4 | −105.7 | −80.7 | −102.3 | −83.6 | −106.0 | −87.2 | −110.6 |
Atractylodinol (523) | −87.6 | −108.1 | −91.0 | −112.2 | −85.5 | −105.4 | −88.0 | −108.5 | −94.9 | −117.0 |
Capillene (342) | −67.4 | −90.4 | −74.2 | −99.4 | −69.6 | −93.3 | −72.6 | −97.3 | −79.5 | −106.6 |
Peniophorin A (524) | −99.3 | −108.8 | −104.0 | −114.0 | −98.8 | −108.3 | −103.7 | −113.7 | −117.1 | −128.4 |
Peniophorin B (525) | −80.7 | −97.2 | −88.8 | −107.0 | −87.4 | −105.4 | −83.9 | −101.1 | −95.6 | −115.3 |
Thiarubrin A (526) | −76.3 | −89.8 | −87.1 | −102.5 | −80.3 | −94.5 | −80.2 | −94.4 | −87.1 | −102.4 |
Arbutin (527) | −90.2 | −100.0 | −92.1 | −102.1 | −95.5 | −105.9 | −88.1 | −97.7 | −98.7 | −109.5 |
Aucubin (528) | −108.5 | −111.1 | −93.7 | −96.0 | −105.7 | −108.2 | −92.5 | −94.7 | −110.9 | −113.6 |
Diospyrodin (529) | −108.2 | −114.4 | −91.4 | −96.7 | −94.4 | −99.8 | −89.7 | −94.8 | −116.6 | −123.3 |
Synthetic Inhibitors | ||||||||||
(4-chlorophenyl)-[1-(4-chlorophenyl)-3-hydroxy-5-methyl-1H-pyrazol-4-yl]-methanone [99] (579) | −103.7 | −106.1 | ||||||||
3-(4-iodophenyl)-2-[4-(3,4-dichlorophenyl)-thiazol-2-ylamino]-propionic acid [99] (580) | −112.3 | −100.5 | ||||||||
3-phenyl-2-[5-(3-chlorobenzylidene)-2-thioxo-4-thiazolidinone]-propionic acid [100] (581) | −120.5 | −117.2 | ||||||||
4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol [53] (582) | −92.3 | −101.1 | ||||||||
4,4′-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol [53] (583) | −119.2 | −120.5 | ||||||||
4-(3′-Amino-[1,1′-biphenyl]-3-yl)-1H-pyrazol-5-amine [32] (584) | −92.1 | −105.1 | ||||||||
4-(5-Amino-4-(3'-amino-[1,1′-biphenyl]-3-yl)-1H-pyrazol-3-yl)-phenol [32] (585) | −124.2 | −127.6 | ||||||||
Chloroquine | −101.2 | −106.4 | −93.5 | −98.3 | −101.8 | −107.0 | ||||
Doxorubicin | −119.6 | −105.4 | −103.8 | −91.5 | −144.2 | −127.0 | ||||
2-((2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-amino)-ethanol [56] (586) | −113.0 | −118.2 | −105.2 | −110.1 | −123.4 | −129.2 | ||||
2-cyclobutylmethoxy-5′-fluoroadenosine [33] (587) | −119.4 | −121.4 | −115.8 | −117.8 | −132.3 | −134.5 | ||||
2-phenoxy-5′-deoxyadenosine [34] (588) | −118.4 | −121.6 | −112.9 | −115.9 | −120.9 | −124.2 | ||||
2-amino-6-bromo-7-(trifluoromethyl)-[1,8]-naphthyridine-3-carboxamide [54] (589) | −99.6 | −103.1 | −78.3 | −81.0 | −90.1 | −93.3 | ||||
2-amino-6-bromo-7-(2-benzyloxy-2-methylethyl)-[1,8]-naphthyridine-3-carboxamide [54] (590) | −122.1 | −117.7 | −91.1 | −87.8 | −117.4 | −113.1 | ||||
4-amino-2-(2-fluoroethoxy)-N-(2-hydroxyethyl)-purido[2,3-d]pyrimidin-5(8H)-one [103] (591) | −98.3 | −109.6 | −81.3 | −90.6 | −93.5 | −104.3 | ||||
4-amino-2-(2-ethylcyclohexoxy)-N-(2-hydroxycyclopentyl)-purido[2,3-d]-pyrimidin-5(8H)-one [103] (592) | −120.6 | −122.1 | −97.0 | −98.2 | −115.7 | −117.1 |
a Compounds shown in red font violate Lipinski’s rule-of-five [62].