Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001184

Phytochemical name: Kaempferol 3-glucuronide

Synonymous chemical names:
kaempferol-3-o-beta-d-glucuronide, kaempferol-3-o-glucuronide, 3-glucuronides of kaempferol, kaempferol 3-glucuronide, kaempferol-3-glucuronide, Kaempferol-3-glucuronide, Kaempferol-3-O-glucuronide

External chemical identifiers:
CID:CID_5318759, ChEBI:CHEBI:75721, ZINC:ZINC000031155995, SureChEMBL:SCHEMBL1280014, MolPort-001-740-498

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Chemical structure information

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

InChI:
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1

InChIKey:
FNTJVYCFNVUBOL-ZUGPOPFOSA-N

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

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS092412, MSBNK-RIKEN_ReSpect-PS092407, MSBNK-RIKEN_ReSpect-PS092411, MSBNK-RIKEN_ReSpect-PS092410, MSBNK-RIKEN_ReSpect-PS092409, MSBNK-RIKEN_ReSpect-PS092408, MSBNK-RIKEN_ReSpect-PS092406, MSBNK-RIKEN_ReSpect-PS092403, MSBNK-RIKEN_ReSpect-PS092404, MSBNK-RIKEN_ReSpect-PS092402, MSBNK-RIKEN_ReSpect-PS092401, MSBNK-RIKEN-PR101022, MSBNK-RIKEN-PR100967, MSBNK-RIKEN_ReSpect-PS092405

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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: 1.868

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Chemical structure download