chempirical

Kaempferol 3-O-glucuronide

C21H18O12CAS 22688-78-4462.36 g/mol

Open in Covalent MOL file
OOHOOHOOOHOHOHOOHOH
AcetalAlcoholCarboxylic acidEtherPhenol

Properties

Molecular formula
C21H18O12
Molar mass
462.36 g/mol
Exact mass
462.0798 Da
Melting point
189–191 °C
logP
-0.15Crippen estimate
Polar surface area
207.3 Ų
H-bond donors / acceptors
7 / 11
Rotatable bonds
4
Stereocentres
S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
22688-78-4
SMILES
O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
FNTJVYCFNVUBOL-ZUGPOPFOSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • β-D-Glucopyranosiduronic acid, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl
  • Glucopyranosiduronic acid, 5,7-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl, β-D-
  • 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl β-D-glucopyranosiduronic acid
  • Glucuronyl-3-kaempferol
  • Kaempferol 3-glucuronide
  • Kaempferol 3-β-glucuronide
  • Kaempferol 3-β-D-glucuronide
  • Kaempherol 3-O-β-glucuronide
  • Kaempferol 3-O-β-glucuronide
  • Kaempferol 3-O-β-D-glucuronide
  • Kaempferol 3-O-β-D-glucuronopyranoside

Work with Kaempferol 3-O-glucuronide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Miquelianin22688-79-587 % similar Afzelin482-39-373 % similar Astragalin480-10-471 % similar Juglanin5041-67-869 % similar Kaempferol 3-O-gentiobioside22149-35-565 % similar Tiliroside20316-62-564 % similar Kaempferol 3-O-sophoroside19895-95-563 % similar Kaempferitrin482-38-263 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Scutellarin27740-01-8 Luteolin 7-O-glucuronide29741-10-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook