Summary
IMPPAT Phytochemical identifier: IMPHY005984
Phytochemical name: Zerumbone
Synonymous chemical names:2,6,9,9-tetramethyl-2,6,10-cycloundecatrien-1-one, zerumbone, zerumbone (2, 6, 9, 9-tetramethyl-2, 6, 10-cycloundecatrien-1-one), zerumbone*
External chemical identifiers:CID:5470187, ChEMBL:CHEMBL245412, ChEBI:63892, ZINC:ZINC000028878195, SureChEMBL:SCHEMBL12831266, MolPort-019-939-283
Chemical structure information
SMILES:
C/C/1=CCC(C)(C)/C=C/C(=O)/C(=C/CC1)/CInChI:
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-NDeepSMILES:
C/C=CCCC)C)/C=C/C=O)/C=C/CC%11)))/CFunctional groups:
C/C=C(/C)C, C/C=C/C(=O)/C(C)=C/C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=CCCC=CCCC=C1Scaffold Graph/Node level:
OC1CCCCCCCCCC1Scaffold Graph level:
CC1CCCCCCCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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
Chemical structure download