Summary

IMPPAT Phytochemical identifier: IMPHY003909

Phytochemical name: Isohibaene

Synonymous chemical names:
isohibaene

External chemical identifiers:
CID:59284349

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Chemical structure information

SMILES:
C[C@@]12CCC3[C@](C2)(C=C1)CCC1C3(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+/m1/s1

InChIKey:
GXMKKDDGINQVBE-YKUBFXNGSA-N

DeepSMILES:
C[C@]CCC[C@]C6)C=C7))CCCC6C)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