Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID014413
Phytochemical name: Glabrachalcone
Synonymous chemical names:Glabrachalcone, glabrachalcone
External chemical identifiers:CID:CID_42607548, ChEMBL:CHEMBL2043073, ZINC:ZINC000015257264, SureChEMBL:SCHEMBL16694586
Chemical structure information
SMILES:
COc1cc(OC)c(cc1/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C)OCInChI:
InChI=1S/C23H24O6/c1-23(2)11-10-16-18(29-23)9-7-15(22(16)25)17(24)8-6-14-12-20(27-4)21(28-5)13-19(14)26-3/h6-13,25H,1-5H3/b8-6+InChIKey:
JNBKPNKHWDVXRA-SOFGYWHQSA-NDeepSMILES:
COcccOC))ccc6/C=C/C=O)cccccc6O))C=CCO6)C)C))))))))))))))OCFunctional groups:
cOC, c/C=C/C(c)=O, cO, cC=CC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCCC2C1Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCCC2C1
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: 1.376
Chemical structure download
