chempirical

Quercetin 7-O-glucoside

C21H20O12CAS 491-50-9464.38 g/mol

Open in Covalent MOL file
OOHOHOHOOOHOHOOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H20O12
Molar mass
464.38 g/mol
Exact mass
464.0955 Da
Melting point
248 °C
logP
-0.54Crippen estimate
Polar surface area
210.5 Ų
H-bond donors / acceptors
8 / 12
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
491-50-9
SMILES
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey
BBFYUPYFXSSMNV-HMGRVEAOSA-N
InChI
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

Weigh it out

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

Names and synonyms

11 names
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-
  • Quercimeritrin
  • 2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one
  • C.I. 75710
  • Quercimeritroside
  • Quercetin 7-O-β-D-glucopyranoside
  • Quercetin 7-β-D-glucopyranoside
  • Quercetin 7-O-β-D-glucoside
  • NSC 115917
  • Quercimetrin
  • Quercetin 7-O-β-glucopyranoside

Work with Quercetin 7-O-glucoside

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

Kaempferol 7-O-glucoside16290-07-685 % similar Quercetagitrin548-75-478 % similar Quercetin 7-O-rhamnoside22007-72-375 % similar Cynaroside5373-11-570 % similar Avicularin572-30-570 % similar Quercetin 3-O-gentiobioside7431-83-666 % similar Complanatuside116183-66-565 % similar Quercetin 3-O-sophoroside18609-17-164 % similar

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

Same formula

Myricitrin17912-87-7 Isoquercitrin21637-25-2 Isoquercetin482-35-9 Hyperoside482-36-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook