Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000769

Phytochemical name: Humulene epoxyde

Synonymous chemical names:
humulene epoxyde ii, Humulene epoxide I, humulene epoxide i, 1,2-humulene-epoxide

External chemical identifiers:
CID:CID_5463721

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Chemical structure information

SMILES:
C/C/1=C\CC(C)(C)/C=C\CC2(C(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+

InChIKey:
QTGAEXCCAPTGLB-ZYEZJADKSA-N

DeepSMILES:
C/C=C\CCC)C)/C=C\CCCCC\%11))O3))C

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