Summary

IMPPAT Phytochemical identifier: IMPHY007240

Phytochemical name: Abrusoside A

Synonymous chemical names:
abrusoside a, abrusoside-a

External chemical identifiers:
CID:6857683, ChEMBL:CHEMBL471718, ChEBI:2364, ZINC:ZINC000008234231

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1

InChIKey:
CJHYXUPCGHKJOO-AYOTXDKCSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H][C@]6C)C=O)O)))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H]CC=CC=O)O6))C)))))C))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)O, CC1=CCCOC1=O, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC24CC25CCC(CC2CCCCC2)CC5CCC34)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.191

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Chemical structure download