Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001353

Phytochemical name: Kaempferol 3-O-arabinoside

Synonymous chemical names:
kaempferol-3-arabinoside, kaempferol and its 3-arabinoside

External chemical identifiers:
CID:CID_5481882, ChEMBL:CHEMBL518420, ChEBI:CHEBI:136619, ZINC:ZINC000031155769, SureChEMBL:SCHEMBL1279116, MolPort-001-740-449

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1

InChIKey:
RNVUDWOQYYWXBJ-IEGSVRCHSA-N

DeepSMILES:
Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS092206, MSBNK-RIKEN_ReSpect-PS092210, MSBNK-RIKEN_ReSpect-PS092209, MSBNK-RIKEN_ReSpect-PS092208, MSBNK-RIKEN_ReSpect-PS092205, MSBNK-RIKEN_ReSpect-PS092207, MSBNK-RIKEN_ReSpect-PS092203, MSBNK-RIKEN_ReSpect-PS092202, MSBNK-RIKEN_ReSpect-PS092201, MSBNK-RIKEN-PR101021, MSBNK-RIKEN-PR100966, MSBNK-RIKEN_ReSpect-PS092204

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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: 1.945

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Chemical structure download