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. 2023 Aug 20;24(16):13002. doi: 10.3390/ijms241613002

Table 2.

Similar structures of natural compounds compared to reported inhibitors of NSPs (1–27). structures to NSP inhibitors.

Compound No. Structure Similar No. Similar Structures
1 Glycyrrhizic acid
CID: 14982. CHEMBL441687.
CAS: 1405-86-3. SMILE:C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)[C@H]1C(=O)C=C1[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]12C)C(=O)O		 graphic file with name ijms-24-13002-i001.jpg 28 28-O-β-D-Glucopyranosyloleanolic acid 3-O-β-D-galactopyranosyl (1->3)-β-D-glucuronopyranoside-6-O-n-butyl ester. NPC104372. CID: 16099401. CHEMBL493640. SMILE: CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)C2(C)C)O1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O graphic file with name ijms-24-13002-i002.jpg
2 Lobaric acid
CID: 73157. CHEMBL551842.
CAS: 522-53-2
SMILE:O=C1Oc2cc(O)c(C(=O)O)c(CCCCC)c2Oc2cc(OC)cc(c12)C(=O)CCCC		 graphic file with name ijms-24-13002-i003.jpg 29 Psoromic acid
NPC10576. CID: 23725. CHEMBL176570. CAS: 7299-11-8
SMILE: Cc1cc(c(C=O)c2c1C(=O)Oc1c(C)c(cc(c1O2)C(=O)O)OC)[O-]		 graphic file with name ijms-24-13002-i004.jpg
3 Garcinolic acid
CID: 6857794. CHEMBL1456870.
SMILE: CC1(Oc2c(C\C=C(/C)C)c3OC45C(CCC=C4C(=O)c3c(O)c2C=C1)C(C)(C)O[C@@]5(C\C=C(/C)C(=O)O)C(=O)O)CC\C=C(/C)C 		graphic file with name ijms-24-13002-i005.jpg 30 Neogambogic acid
CID: 125071. CAS: 93772-31-7. SMILE:
CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)O)C)C		 graphic file with name ijms-24-13002-i006.jpg
31 10-α-Hydroxyepigambogic acid
CID: 74429469.
SMILE: CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C(C4C3=O)O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C		 graphic file with name ijms-24-13002-i007.jpg
32 Gambogenific acid
NPC162248. CID: 25208911. CHEMBL558353.
SMILE: C/C(=CCc1c2O[C@H](Cc2c2c(c1O)C(=O)C1=C[C@@H]3C[C@@H]4[C@@]1(O2)[C@@](C/C=C(C(=O)O)/C)(OC4(C)C)C3=O)C(O)(C)C)/CCC=C(C)C.		 graphic file with name ijms-24-13002-i008.jpg
33 Nimbolinin C
CID: 10794274. LTS0151616.
SMILE: CC1=C2[C@H](C[C@H]1C3=COC=C3)O[C@H](C[C@H]4[C@]2([C@@H]([C@H]5[C@@H]6[C@@]4([C@H](C[C@H]([C@]6(CO5)C)OC(=O)C)OC(=O)/C=C/C7=CC=CC=C7)C)O)C)OC 		graphic file with name ijms-24-13002-i009.jpg
34 Scortechinone R
NPC473607. CID: 44559271. CHEMBL447070.
SMILE: CO[C@]12C=C3C(=O)c4c(O[C@@]53[C@H](C1)C(O[C@@]5(C2=O)C/C=C(C(=O)O)/C)(C)C)c1c(c(c4O)CC(C(=C)C)O)O[C@@H](C1(C)C)C		 graphic file with name ijms-24-13002-i010.jpg
5 Montelukast
CID: 5281040. CHEMBL787.
CAS: 158966-92-8.
SMILE: OC(C)(C)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(c1)/C=C/c1nc2cc(Cl)ccc2cc1		 graphic file with name ijms-24-13002-i011.jpg No compound found
6 Mitoxantrone dihydrochloride
CID: 164946820.
CHEMBL5078683.
SMILE: O=C(N[C@@H](CN)C(=O)NCC(=O)NC/C=C/C(=O)OC)[C@H](CCc1sc2ccccc2n1)NC(=O)C		 graphic file with name ijms-24-13002-i012.jpg No compound found
7 VIR251
CID: 164946820.
CHEMBL5078683.
SMILE: O=C(N[C@@H](CN)C(=O)NCC(=O)NC/C=C/C(=O)OC)[C@H](CCc1sc2ccccc2n1)NC(=O)C		 graphic file with name ijms-24-13002-i013.jpg No compound found
8 GRL-0617
CID: 24941262.
CHEMBL549695.
CAS: 1093070-16-6
SMILE: O=C(N[C@H](C)c1cccc2ccccc12)c1cc(N)ccc1C		 graphic file with name ijms-24-13002-i014.jpg No compound found
9 Vinyl sulfone-2CN115
CID: 156621389. SMILE: CS(=O)(=O)\C=C\[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)OCc1cccc(C#C)c1)CC(C)C		 graphic file with name ijms-24-13002-i015.jpg No compound found
10 Calpain inhibitor I
CID: 443118. CHEMBL304784. CAS: 110044-82-1.
SMILE: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C=O 		graphic file with name ijms-24-13002-i016.jpg No compound found
11 α-ketoamide 13b
CID: 146026181.
CHEMBL5075209.
SMILE: O=C(OC(C)(C)C)NC1=CC=CN(C1=O)[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1		 graphic file with name ijms-24-13002-i017.jpg No compound found
12 Metformin
CID: 152743144. CAS: 657-24-9.
SMILE: N=C(\N=C(/N)N)N(C)C		 graphic file with name ijms-24-13002-i018.jpg No compound found
13 Vitamin D3 derivative
CID: 52080453. CHEMBL846.
CAS: 32222-06-3. SMILE: C[C@]12CCC\C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(O)C		 graphic file with name ijms-24-13002-i019.jpg 35 25-Hydroxycholecalciferol (calcifediol)
NPC27395. CID: 5283731. CHEMBL1040.
CAS: 19356-17-3 SMILE: O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1		 graphic file with name ijms-24-13002-i020.jpg
36 1α,24R,25-Trihydroxylcholecalciferol
NPC320548. CID: 6446280. CHEMBL3351075. CAS: 56142-94-0. SMILE: O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)O)C)C)/C1		 graphic file with name ijms-24-13002-i021.jpg
14 Conivaptan
CID: 151171. CHEMBL1755.
CAS: 210101-16-9.
SMILE: O=C(N1CCc2[NH]c(C)nc2c2ccccc12)c1ccc(NC(=O)c2ccccc2c2ccccc2)cc1		 graphic file with name ijms-24-13002-i022.jpg No compound found
15 Sofalcone
CID: 5282219. CHEMBL1441961.
CAS: 64506-49-6. SMILE: C/C(C)=C/COc1cc(OCC(=O)O)c(cc1)C(=O)/C=C/c1ccc(cc1)OC\C=C(/C)C		 graphic file with name ijms-24-13002-i023.jpg 37 4-Geranyloxy-2,6 dihydroxybenzophenone
NPC124269. CID: 44575287. CHEMBL510517.
SMILE: C/C(=CCOc1cc(O)c(c(c1)O)C(=O)c1ccccc1)/CCC=C(C)C		 graphic file with name ijms-24-13002-i024.jpg
38 Cordoin
NPC240593. CID: 5961410. CHEMBL450771. CAS: 38965-74-1
SMILE: CC(=CCOc1ccc(C(=O)/C=C/c2ccccc2)c(c1)O)C		 graphic file with name ijms-24-13002-i025.jpg
16 Punicalagin
CID: 44584733. CAS: 65995-63-3.
SMILE: OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c4OC(=O)c5c6c(OC(=O)c3c46)c(O)c(O)c5c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12		 graphic file with name ijms-24-13002-i026.jpg 39 Chebulagic acid
NPC119094. CID: 442674. CHEMBL525240
SMILE: OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O		 graphic file with name ijms-24-13002-i027.jpg
40 Punicalin
NPC123259. CID: 5464368. CHEMBL502440. CAS: 65995-64-4. SMILE: O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O		 graphic file with name ijms-24-13002-i028.jpg
17 Cepharanthine
CID: 10206. CHEMBL449782.
CAS: 481-49-2
SMILE: COc1cc2CCN(C)[C@@H]3Cc4ccc(OC)c(Oc5ccc(cc5)C[C@@H]5N(C)CCc6cc7OCOc7c(Oc1cc32)c56)c4		 graphic file with name ijms-24-13002-i029.jpg 41 Isochondodendrine
NPC104196. CID: 197726 CHEMBL1169628. CAS: 477-62-3.
SMILE: CN1CCc2cc(c(c3c2[C@H]1Cc1ccc(cc1)Oc1c2c(CCN(C)[C@@H]2Cc2ccc(cc2)O3)cc(c1O)OC)O)OC
Inline graphic
42 Isotetrandrine
NPC10908. CID: 5351212. CHEMBL504757. CAS: 26137-48-4.
SMILE: CN1CCc2cc(c3cc2[C@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2c(CCN1C)cc(c(c2O3)OC)OC)OC		 graphic file with name ijms-24-13002-i031.jpg
18 Ritonavir
CID: 392622. CHEMBL163.
CAS: 155213-67-5.
SMILE: CN(Cc1nc(sc1)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@@H](NC(=O)OCc1scnc1)Cc1ccccc1)Cc1ccccc1)C(C)C		 graphic file with name ijms-24-13002-i032.jpg No compound found
19 Disulfiram
CID: 3117. CHEMBL964.
CAS: 97-77-8. SMILE: CCN(CC)C(=S)SSC(=S)N(CC)CC		 graphic file with name ijms-24-13002-i033.jpg No compound found
20 Ebselen
CID: 3194. CHEMBL51085. CAS: 60940-34-3.
SMILE: O=C1N([Se]c2ccccc12)c1ccccc1		 graphic file with name ijms-24-13002-i034.jpg No compound found
21 Sinefungin
CID: 65482. CHEMBL1214186.
CAS: 58944-73-3.
SMILE: O=C(O)[C@@H](N)CC[C@H](N)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O		 graphic file with name ijms-24-13002-i035.jpg 43 S-Adenosylhomocysteine
NPC324484. CID: 439155. CHEMBL418052.
CAS: 979-92-0.
SMILE: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)[O-])[NH3+])O)O)N		 graphic file with name ijms-24-13002-i036.jpg
22 Epigallocatechin gallate
CID: 65064. CHEMBL297453. CAS: 989-51-5. SMILE: O=C(O[C@@H]1Cc2c(cc(O)cc2O)O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1		 graphic file with name ijms-24-13002-i037.jpg 44 3,4,5-Trihydroxy-benzoic acid (2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxy-phenyl)-chroman-3-Yl ester
NPC104983. CID: 5276890. CHEMBL126079. CAS: 5127-64-0.
SMILE: Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O		 graphic file with name ijms-24-13002-i038.jpg
45 (-)-Epigallocatechin gallate
NPC291948. CID: 2824823. CHEMBL338988
SMILE: Oc1cc(O)c2c(c1)O[C@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O		 graphic file with name ijms-24-13002-i039.jpg
23 Tipiracil
CID: 6323266. CHEMBL235668. CAS: 183204-74-2.
SMILE: O=C1NC(=O)C(Cl)=C(CN2CCCC2=N)N1		 graphic file with name ijms-24-13002-i040.jpg No compound found
24 Remdesivir
CID: 121304016. CHEMBL4065616. CAS: 1809249-37-3.
SMILE: O=[P@](Oc1ccccc1)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c1ccc2n1ncnc2N)N[C@@H](C)C(=O)OCC(CC)CC		 graphic file with name ijms-24-13002-i041.jpg No compound found
25 Nirmatrelvir
CID: 155903259. CHEMBL4802135.
CAS: 2628280-40-8.
SMILE: CC1(C)[C@@H]2[C@H](N(C[C@@H]21)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O		 graphic file with name ijms-24-13002-i042.jpg No compound found
26 Molnupiravir
CID: 145996610.
CHEMBL4650320.
CAS: 2492423-29-5.
SMILE: ONC=1C=CN(C(=O)N=1)[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](O)[C@H]1O		 graphic file with name ijms-24-13002-i043.jpg No compound found
27 Baricitinib
CID: 44205240.
CHEMBL2105759.
CAS: 1187594-09-7.
SMILE: O=S(=O)(CC)N1CC(CC#N)(C1)n1cc(cn1)c1ncnc2[NH]ccc21		 graphic file with name ijms-24-13002-i044.jpg No compound found

Database compound IDs: CID: PubChem; CHEMBL: European Molecular Biology Laboratory; CAS: Chemical Abstracts Service; LTS: Lotus; NPC: Natural Product Activity & Species Source Database (NPASS).