Summary
IMPPAT Phytochemical identifier: IMPHY009128
Phytochemical name: Xanthohumol
Synonymous chemical names:xanthohumol
External chemical identifiers:CID:639665, ChEMBL:CHEMBL253896, ChEBI:66331, ZINC:ZINC000005158937, FDASRS:T4467YT1NT, SureChEMBL:SCHEMBL143683, MolPort-001-740-284
Chemical structure information
SMILES:
COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)CC=C(C)CInChI:
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+InChIKey:
ORXQGKIUCDPEAJ-YRNVUSSQSA-NDeepSMILES:
COcccO)ccc6C=O)/C=C/cccccc6))O)))))))))O))CC=CC)CFunctional groups:
CC=C(C)C, c/C=C/C(c)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Linear 1,3-diarylpropanoids
ClassyFire Subclass: Chalcones and dihydrochalcones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones
NP-Likeness score: 1.633
Chemical structure download
