Table 4.

MolDock molecular docking energies (E_dock, kJ/mol) and normalized docking scores (DS_norm) for the antibacterial phytochemical ligands with Mycobacterium tuberculosis UDP-galactopyranose mutase, M. tuberculosis cytochrome P450 CYP121, and bacterial DNA ligases.

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].