Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000583

Phytochemical name: 1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene

Synonymous chemical names:
β-humuleneb, beta-humulene, β-humulene, beta humulene

External chemical identifiers:
CID:CID_21159064, ZINC:ZINC000081978259, SureChEMBL:SCHEMBL17962954

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Chemical structure information

SMILES:
C=C1CCC/C(=C\CC(/C=C\C1)(C)C)/C

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

InChIKey:
HAVYZKHVTLAPDZ-PRUKLFJYSA-N

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

Functional groups:
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=C1CC=CCCC=CCCC1

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: 3.043

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Chemical structure download