Summary

IMPPAT Phytochemical identifier: IMPHY008361

Phytochemical name: Kolavenolic acid

Synonymous chemical names:
kolavenolic acid

External chemical identifiers:
CID:14193914

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Chemical structure information

SMILES:
OC(=O)/C=C(/CCC1(C)C(C)CCC2(C1CCCC2(C)O)C)C

InChI:
InChI=1S/C20H34O3/c1-14(13-17(21)22)8-11-18(3)15(2)9-12-19(4)16(18)7-6-10-20(19,5)23/h13,15-16,23H,6-12H2,1-5H3,(H,21,22)/b14-13+

InChIKey:
KGKQMWYCRSQMPF-BUHFOSPRSA-N

DeepSMILES:
OC=O)/C=C/CCCC)CC)CCCC6CCCC6C)O))))))C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids, Labdane diterpenoids

NP-Likeness score: 2.754

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Chemical structure download