Summary

IMPPAT Phytochemical identifier: IMPHY010544

Phytochemical name: Colubrinic acid

Synonymous chemical names:
colubrinic acid, zizyberanalic acid

External chemical identifiers:
CID:21672700, ChEMBL:CHEMBL470503, ChEBI:67591, ZINC:ZINC000044406130

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Chemical structure information

SMILES:
O=C[C@@H]1[C@@H](O)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C

InChI:
InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1

InChIKey:
SLWJVQQNDGLXTK-IMBMMKFRSA-N

DeepSMILES:
O=C[C@@H][C@@H]O)C[C@H][C@@]5C)[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C=O)O))))))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1

Scaffold Graph/Node level:
C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1

Scaffold Graph level:
C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Abeolupane triterpenoids

NP-Likeness score: 2.967

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Chemical structure download