Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017480

Phytochemical name: (1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene

Synonymous chemical names:
1,7-Dimethylcyclodeca-1,4,7-triene, pregeijerene B

External chemical identifiers:
CID:CID_5320698, ZINC:ZINC000085973576

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Chemical structure information

SMILES:
C/C/1=C\C/C=C/C/C(=C/CC1)/C

InChI:
InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,8-9H,5-7,10H2,1-2H3/b4-3+,11-9+,12-8+

InChIKey:
HJFJPKDXNZHKGG-LFVGHESCSA-N

DeepSMILES:
C/C=C\C/C=C/C/C=C/CC\%10)))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC=CCCC=CC1

Scaffold Graph/Node level:
C1CCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Humulane sesquiterpenoids

NP-Likeness score: 2.863

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Chemical structure download