Summary

IMPPAT Phytochemical identifier: IMPHY014824

Phytochemical name: Astragalin

Synonymous chemical names:
astragalin, kaempferol 3-o-glucoside, kaempferol and its 3-glucoside, kaempferol and its 3-o-glucoside, kaempferol-3-0-glucoside, kaempferol-3-glucoside, kaempferol-3-glucoside (astragalin), kaempferol-3-o-glucoside, kaempferol-3-o-glucoside (astragalin)

External chemical identifiers:
CID:5282102, ChEMBL:CHEMBL233930, ChEBI:30200, ZINC:ZINC000004102435, FDASRS:APM8UQ3Z9O, SureChEMBL:SCHEMBL23897, MolPort-001-740-346

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1

InChIKey:
JPUKWEQWGBDDQB-QSOFNFLRSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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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: 2.073

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Chemical structure download