Summary

IMPPAT Phytochemical identifier: IMPHY017650

Phytochemical name: 1,2-Epoxyhumulene

Synonymous chemical names:
1,2-epoxy-humulene

External chemical identifiers:
CID:6432846

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Chemical structure information

SMILES:
CC1CCCC2(C)OC2CC(/C=C/C1)(C)C

InChI:
InChI=1S/C15H26O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,9,12-13H,6-8,10-11H2,1-4H3/b9-5+

InChIKey:
MNJMQINRKGQYTP-WEVVVXLNSA-N

DeepSMILES:
CCCCCCC)OC3CC/C=C/C%12)))C)C

Functional groups:
C/C=C/C, CC1OC1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC2OC2CCCCC1

Scaffold Graph/Node level:
C1CCCCC2OC2CCCC1

Scaffold Graph level:
C1CCCCC2CC2CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Epoxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Humulane sesquiterpenoids

NP-Likeness score: 3.081

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Chemical structure download