Summary

IMPPAT Phytochemical identifier: IMPHY017876

Phytochemical name: Humulene-6,7-oxide

Synonymous chemical names:
humulene-6,7-oxide

External chemical identifiers:
CID:91750424

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Chemical structure information

SMILES:
C/C/1=CC2OC2/C(=C/CC(/C=C/C1)(C)C)/C

InChI:
InChI=1S/C15H22O/c1-11-6-5-8-15(3,4)9-7-12(2)14-13(10-11)16-14/h5,7-8,10,13-14H,6,9H2,1-4H3/b8-5+,11-10+,12-7+

InChIKey:
CURDSHVMYFYNIX-GQRUBBQQSA-N

DeepSMILES:
C/C=CCOC3/C=C/CC/C=C/C%12)))C)C))))/C

Functional groups:
C/C=C(C)C1OC1/C=C(/C)C, C/C=C/C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=CC2OC2C=CC1

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: 3.433

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Chemical structure download