Summary

IMPPAT Phytochemical identifier: IMPHY014547

Phytochemical name: Argentatin C

Synonymous chemical names:
argentatin c

External chemical identifiers:
CID:101306915

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Chemical structure information

SMILES:
CC([C@H]1[C@@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC(C(C(C)C)(O)C)O

InChI:
InChI=1S/C31H52O4/c1-18(2)29(8,35)24(34)15-19(3)25-20(32)16-28(7)22-10-9-21-26(4,5)23(33)11-12-30(21)17-31(22,30)14-13-27(25,28)6/h18-22,24-25,32,34-35H,9-17H2,1-8H3/t19?,20-,21-,22-,24?,25-,27+,28-,29?,30+,31-/m0/s1

InChIKey:
UQLZMKVTQRWWBV-YCRULZMASA-N

DeepSMILES:
CC[C@H][C@@H]O)C[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))CCCCC)C))O)C))O

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph/Node level:
OC1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph level:
CC1CCC23CC24CCC2CCCC2C4CCC3C1

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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: 2.781

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Chemical structure download