Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002215

Phytochemical name: Zerumbone

Synonymous chemical names:
zerumbone (2, 6, 9, 9-tetramethyl-2, 6, 10-cycloundecatrien-1-one), 2,6,9,9-tetramethyl-2,6,10-cycloundecatrien-1-one, zerumbone, Zerumbone, zerumbone*

External chemical identifiers:
CID:CID_5470187, ChEMBL:CHEMBL245412, ChEBI:CHEBI:63892, ZINC:ZINC000028878195, SureChEMBL:SCHEMBL12831266, MolPort-019-939-283

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Chemical structure information

SMILES:
C/C/1=C\CC(C)(C)/C=C/C(=O)/C(=C/CC1)/C

InChI:
InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+

InChIKey:
GIHNTRQPEMKFKO-SKTNYSRSSA-N

DeepSMILES:
C/C=C\CCC)C)/C=C/C=O)/C=C/CC\%11)))/C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCCCCCCCCC1

Scaffold Graph level:
CC1CCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Humulane sesquiterpenoids

NP-Likeness score: 2.842

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Chemical structure download