Summary

IMPPAT Phytochemical identifier: IMPHY015758

Phytochemical name: Isocembrene

Synonymous chemical names:
isocembrene

External chemical identifiers:
CID:11149974

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Chemical structure information

SMILES:
C/C/1=C/CC/C(=C/CCC(=C)/C=C/C(CC1)C(C)C)/C

InChI:
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16,20H,4,6-7,9-10,13,15H2,1-3,5H3/b14-12+,17-8+,19-11-

InChIKey:
VYWGLUCGRVXWKB-YWIRQUKISA-N

DeepSMILES:
C/C=C/CC/C=C/CCC=C)/C=C/CCC%14))CC)C)))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CCCCC=CCCC=CCC1

Scaffold Graph/Node level:
CC1CCCCCCCCCCCCC1

Scaffold Graph level:
CC1CCCCCCCCCCCCC1

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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: Cembrane diterpenoids

NP-Likeness score: 2.629

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Chemical structure download