Summary

IMPPAT Phytochemical identifier: IMPHY000785

Phytochemical name: Gardenolic acid B

Synonymous chemical names:
gardenolic acid b

External chemical identifiers:
CID:45273405, ChEMBL:CHEMBL558118

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Chemical structure information

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

InChI:
InChI=1S/C30H46O5/c1-17(2)13-19(31)14-18(3)20-9-10-27(5)21-7-8-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)12-11-26(20,27)4/h13,18,20-24,32-33H,7-12,14-16H2,1-6H3,(H,34,35)/t18-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1

InChIKey:
TTYDGCKGPQOMOK-SESPQYOESA-N

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

Functional groups:
CC(=O)C=C(C)C, CC(=O)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph/Node level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

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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: 3.245

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Chemical structure download