Summary

IMPPAT Phytochemical identifier: IMPHY003908

Phytochemical name: (1S,4S,9S,10R,13R)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene

Synonymous chemical names:
(+)-hibaen, (+)hibaene, hibaene

External chemical identifiers:
CID:101277372, ZINC:ZINC000238782297

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Chemical structure information

SMILES:
C[C@]12CC[C@H]3[C@@](C2)(C=C1)CC[C@@H]1[C@]3(C)CCCC1(C)C

InChI:
InChI=1S/C20H32/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h12-13,15-16H,5-11,14H2,1-4H3/t15-,16+,18-,19-,20+/m0/s1

InChIKey:
GXMKKDDGINQVBE-HHUCQEJWSA-N

DeepSMILES:
C[C@@]CC[C@H][C@@]C6)C=C7))CC[C@@H][C@]6C)CCCC6C)C

Functional groups:
CC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

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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: Beyerane diterpenoids, Norkaurane diterpenoids

NP-Likeness score: 2.983

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Chemical structure download