Summary

IMPPAT Phytochemical identifier: IMPHY011794

Phytochemical name: (1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene

Synonymous chemical names:
a-humulene, alpha-humulene*, α –humulene, α-humulene d, α-humulenea

External chemical identifiers:
CID:6508206, SureChEMBL:SCHEMBL4211642, MolPort-046-693-508

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Chemical structure information

SMILES:
C/C/1=C/CC(C)(C)/C=CC/C(=CCC1)/C

InChI:
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10-

InChIKey:
FAMPSKZZVDUYOS-KXWHQPPKSA-N

DeepSMILES:
C/C=C/CCC)C)/C=CC/C=CCC%11)))/C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Humulane sesquiterpenoids

NP-Likeness score: 3.18

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Chemical structure download