Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009508

Phytochemical name: (1E,6Z)-gamma-humulene

Synonymous chemical names:
Isohumulene, isohumulene

External chemical identifiers:
CID:CID_24798696, ChEBI:CHEBI:49297, ZINC:ZINC000059778342

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Chemical structure information

SMILES:
C=C1CC/C=C(\C)/CCCC(/C=C\1)(C)C

InChI:
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7+

InChIKey:
FNXUOGPQAOCFKU-GNEBIQABSA-N

DeepSMILES:
C=CCC/C=C\C)/CCCC/C=C\%11))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CCCCCC=CCC1

Scaffold Graph/Node level:
CC1CCCCCCCCCC1

Scaffold Graph level:
CC1CCCCCCCCCC1

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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: 2.756

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Chemical structure download