Summary

IMPPAT Phytochemical identifier: IMPHY006192

Phytochemical name: Kolavenic acid

Synonymous chemical names:
kolavenic acid

External chemical identifiers:
CID:6441458, ChEMBL:CHEMBL1517738

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Chemical structure information

SMILES:
OC(=O)/C=C(/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C)C

InChI:
InChI=1S/C20H32O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,13,16-17H,6,8-12H2,1-5H3,(H,21,22)/b14-13+/t16-,17-,19+,20+/m1/s1

InChIKey:
NLVMTSRTOGOFQD-MWRQYBNOSA-N

DeepSMILES:
OC=O)/C=C/CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC=C6C))))))C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

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

NP-Likeness score: 3.16

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Chemical structure download