Summary

IMPPAT Phytochemical identifier: IMPHY011261

Phytochemical name: Pedaliin

Synonymous chemical names:
pedaliin, pedalin, pedalitin glucoside (pedaliin)

External chemical identifiers:
CID:5320439, ChEMBL:CHEMBL1272196, ZINC:ZINC000033833252, SureChEMBL:SCHEMBL9063808

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Chemical structure information

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)O

InChI:
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/s1

InChIKey:
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

Functional groups:
CO, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.904

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Chemical structure download