Summary

IMPPAT Phytochemical identifier: IMPHY013431

Phytochemical name: Pongamoside D

Synonymous chemical names:
pongamoside d

External chemical identifiers:
CID:44258684

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)OC)c2ccc3c(c2)OCO3)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H22O11/c1-29-22-17(25)12-4-3-11(32-23-20(28)19(27)18(26)16(8-24)34-23)7-14(12)33-21(22)10-2-5-13-15(6-10)31-9-30-13/h2-7,16,18-20,23-24,26-28H,8-9H2,1H3/t16?,18-,19+,20?,23-/m1/s1

InChIKey:
RQSSRCUNGIYPIQ-HKVUYSFSSA-N

DeepSMILES:
OCCO[C@@H]Occcccc6)occc6=O))OC)))cccccc6)OCO5))))))))))))))))C[C@H][C@@H]6O))O))O

Functional groups:
CO, c1cOCO1, c=O, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc3c(c2)OCO3)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCC3OCOC3C2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)CC2CC(CC3CCCCC3)CCC12

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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: Flavonols

NP-Likeness score: 1.412

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Chemical structure download