Summary

IMPPAT Phytochemical identifier: IMPHY011749

Phytochemical name: Humulene epoxide II

Synonymous chemical names:
alpha-humulene epoxide ii, humelene epoxyde ii, humilene epoxide ii, humulen epoxide ii, humulene epoxide 2, humulene epoxide ii, humulene epoxide ll, humulene epoxide-ii, humulene epoxideii, humulene expoxide-ii, humulene oxide ii, humulene oxide-ii, humulene-epoxide ii, humulene-epoxide(ii), humuleneepooxideii, humuleneepoxideii

External chemical identifiers:
CID:10704181, ChEMBL:CHEMBL3120651, ZINC:ZINC000100060373

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Chemical structure information

SMILES:
C/C/1=CCC(C)(C)/C=C/C[C@@]2([C@@H](CC1)O2)C

InChI:
InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1

InChIKey:
QTGAEXCCAPTGLB-UOAUIWSESA-N

DeepSMILES:
C/C=CCCC)C)/C=C/C[C@@][C@@H]CC%11))O3))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=CCCC2OC2CC=CCC1

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: 3.509

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Chemical structure download