Summary
SMILES: OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OInChI: InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1InChIKey: WLDSVYQTJXGHOT-GSVZXUNASA-N
DeepSMILES: OC[C@H]O[C@@H]OccOC))cccc6O))c=O)cco6)cccccc6)O))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12
Functional groups: CO; c=O; cO; cOC; cO[C@@H](C)OC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
Synonymous chemical names:pedaliin, pedalin, pedalitin glucoside (pedaliin)
External chemical identifiers:CID:5320439; ChEMBL:CHEMBL1272196; ZINC:ZINC000033833252; SureChEMBL:SCHEMBL9063808
Chemical structure download