Summary

IMPPAT Phytochemical identifier: IMPHY006267

Phytochemical name: Kolavenol

Synonymous chemical names:
kolavenol

External chemical identifiers:
CID:6442554, ChEMBL:CHEMBL99403, ZINC:ZINC000003811329, MolPort-039-337-113

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Chemical structure information

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

InChI:
InChI=1S/C20H34O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-11+/t17-,18-,19+,20+/m1/s1

InChIKey:
PQTMZYKTDFKGKV-UUMJGGROSA-N

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

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

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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: 3.552

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Chemical structure download