Summary

IMPPAT Phytochemical identifier: IMPHY011872

Phytochemical name: (4E,7E)-1,5,9,9-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

Synonymous chemical names:
humulene monoxide, humulene oxide, humulene oxide i, humulene oxide', humulene oxide*, humulune oxide

External chemical identifiers:
CID:22559443

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Chemical structure information

SMILES:
C/C/1=C/CCC2(C)OC2CC(/C=CC1)(C)C

InChI:
InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-

InChIKey:
RKQDKXOBRXTSFS-QZFXXANLSA-N

DeepSMILES:
C/C=C/CCCC)OC3CC/C=CC%12)))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC2OC2CCC=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: 3.624

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Chemical structure download