Summary
SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)c(O)c1c(c2)OCO1InChI: InChI=1S/C18H14O7/c1-21-11-4-3-9(5-12(11)22-2)10-7-23-13-6-14-18(25-8-24-14)17(20)15(13)16(10)19/h3-7,20H,8H2,1-2H3InChIKey: ZXWGLCIRUZGYPA-UHFFFAOYSA-N
DeepSMILES: COcccccc6OC)))))ccoccc6=O))cO)ccc6)OCO5
Scaffold Graph/Node/Bond level: O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3
Scaffold Graph/Node level: OC1C(C2CCCCC2)COC2CC3OCOC3CC21
Scaffold Graph level: CC1C(C2CCCCC2)CCC2CC3CCCC3CC21
Functional groups: c1cOCO1; c=O; cO; cOC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isoflavonoids
ClassyFire Subclass: O-methylated isoflavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Isoflavones
Synonymous chemical names:squarrosin, squarrosin [5-hydroxy-3',4'-dimethoxy-6,7-methylenedioxyisoflavone]
External chemical identifiers:CID:14507160; ZINC:ZINC000014646059
Chemical structure download