Summary

IMPPAT Phytochemical identifier: IMPHY015787

Phytochemical name: Kolavelool (2 epimers)

Synonymous chemical names:
kolavelool (2 epimers)

External chemical identifiers:
CID:91747345

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Chemical structure information

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

InChI:
InChI=1S/C21H36O/c1-16(12-15-22-6)10-13-20(4)18(3)11-14-21(5)17(2)8-7-9-19(20)21/h8,12,18-19H,7,9-11,13-15H2,1-6H3/b16-12+/t18-,19-,20+,21+/m0/s1

InChIKey:
YAJBRZZIZBUICV-OBRNYDCISA-N

DeepSMILES:
COC/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, COC

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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: 3.208

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Chemical structure download