Summary

IMPPAT Phytochemical identifier: IMPHY004162

Phytochemical name: (1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one

Synonymous chemical names:
zerumbone epoxide

External chemical identifiers:
CID:11368318, ChEMBL:CHEMBL512339, ZINC:ZINC000101165019

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Chemical structure information

SMILES:
O=C1/C=C/C(C)(C)C[C@@H]2[C@@](CC/C=C/1C)(O2)C

InChI:
InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15-/m1/s1

InChIKey:
UXYYOHOTPOQJPD-OEPOZYLCSA-N

DeepSMILES:
O=C/C=C/CC)C)C[C@@H][C@@]CC/C=C/%11C)))))O3)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC2OC2CCC=C1

Scaffold Graph/Node level:
OC1CCCCC2OC2CCCC1

Scaffold Graph level:
CC1CCCCC2CC2CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Humulane sesquiterpenoids

NP-Likeness score: 3.145

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Chemical structure download