Summary

IMPPAT Phytochemical identifier: IMPHY014809

Phytochemical name: alpha-Humulene epoxide

Synonymous chemical names:
alpha-humulene epoxide

External chemical identifiers:
CID:14038843, ChEMBL:CHEMBL509909, ZINC:ZINC000012153509, SureChEMBL:SCHEMBL3676673

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Chemical structure information

SMILES:
C/C/1=CCC[C@@]2(C)O[C@@H]2CC(/C=C/C1)(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+/t13-,15-/m1/s1

InChIKey:
RKQDKXOBRXTSFS-UOAUIWSESA-N

DeepSMILES:
C/C=CCC[C@@]C)O[C@@H]3CC/C=C/C%12)))C)C

Functional groups:
C/C=C(/C)C, C/C=C/C, C[C@H]1O[C@@]1(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