Summary

IMPPAT Phytochemical identifier: IMPHY006144

Phytochemical name: Abrusogenin

Synonymous chemical names:
abrusogenin

External chemical identifiers:
CID:6451058

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Chemical structure information

SMILES:
CC1=CC[C@H](OC1=O)[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@@]2(C)C(=O)O)O)C)C

InChI:
InChI=1S/C30H44O5/c1-17-6-7-20(35-24(17)32)18(2)19-10-12-27(4)21-8-9-22-28(5,25(33)34)23(31)11-13-29(22)16-30(21,29)15-14-26(19,27)3/h6,18-23,31H,7-16H2,1-5H3,(H,33,34)/t18-,19+,20-,21-,22-,23-,26+,27-,28-,29+,30-/m0/s1

InChIKey:
IPIKCTWGPWLVBN-PTOBDFHPSA-N

DeepSMILES:
CC=CC[C@H]OC6=O)))[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H][C@@]6C)C=O)O)))O)))))))))))))C)))))C

Functional groups:
CC(=O)O, CC1=CCCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.362

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Chemical structure download