Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000281

Phytochemical name: Astragalin

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

External chemical identifiers:
CID:CID_5282102, ChEMBL:CHEMBL233930, ChEBI: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, cO[C@@H](C)OC, coc, c=O, cO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS092701, MSBNK-RIKEN_ReSpect-PS042211, MSBNK-RIKEN_ReSpect-PS042210, MSBNK-RIKEN_ReSpect-PS042206, MSBNK-RIKEN_ReSpect-PS042208, MSBNK-RIKEN_ReSpect-PS042207, MSBNK-RIKEN_ReSpect-PS092702, MSBNK-RIKEN_ReSpect-PS042209, MSBNK-RIKEN_ReSpect-PS092703, MSBNK-RIKEN_ReSpect-PS092707, MSBNK-RIKEN_ReSpect-PS092705, MSBNK-RIKEN_ReSpect-PS092706, MSBNK-RIKEN_ReSpect-PS092708, MSBNK-RIKEN_ReSpect-PS092709, MSBNK-RIKEN_ReSpect-PS092710, MSBNK-RIKEN_ReSpect-PS092711, MSBNK-RIKEN_ReSpect-PS092712, MSBNK-RIKEN_ReSpect-PS042205, MSBNK-RIKEN_ReSpect-PS092704, MSBNK-RIKEN_ReSpect-PS042204, MSBNK-RIKEN_ReSpect-PS042202, MSBNK-BGC_Munich-RP017301, MSBNK-BGC_Munich-RP017302, MSBNK-BGC_Munich-RP017303, MSBNK-IPB_Halle-PN000124, MSBNK-RIKEN-PR020054, MSBNK-RIKEN-PR040111, MSBNK-RIKEN_ReSpect-PS042203, MSBNK-RIKEN-PR040113, MSBNK-RIKEN-PR040114, MSBNK-RIKEN-PR040115, MSBNK-RIKEN-PR040112, MSBNK-RIKEN-PR040117, MSBNK-RIKEN-PR100243, MSBNK-RIKEN-PR100662, MSBNK-RIKEN-PR100663, MSBNK-RIKEN-PR100971, MSBNK-RIKEN-PR101025, MSBNK-RIKEN_ReSpect-PM000323, MSBNK-RIKEN_ReSpect-PS042201, MSBNK-RIKEN-PR040116

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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