Summary
IMPPAT Phytochemical identifier: IMPHY002540
Phytochemical name: Pongachromene
Synonymous chemical names:pongachromene, pongachromene [3-methoxy-3',4'-methylenedioxy-2",2"-dimethylchromeno (6",5",7,8)flavone
External chemical identifiers:CID:14033985, ChEMBL:CHEMBL573848, ZINC:ZINC000014677152
Chemical structure information
SMILES:
COc1c(oc2c(c1=O)ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)OCO2InChI:
InChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-18(23)21(24-3)19(27-20(13)14)12-4-6-16-17(10-12)26-11-25-16/h4-10H,11H2,1-3H3InChIKey:
SVCOJIPWISPOJZ-UHFFFAOYSA-NDeepSMILES:
COccoccc6=O))cccc6C=CCO6)C)C)))))))))))cccccc6)OCO5Functional groups:
c1cOCO1, c=O, cC=CC, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc3c(c2)OCO3)oc2c3c(ccc12)OCC=C3Scaffold Graph/Node level:
OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCCC12Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Pyranoflavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols
NP-Likeness score: 1.681
Chemical structure download