chempirical

Isoquercetin

C21H20O12CAS 482-35-9464.38 g/mol

Open in Covalent MOL file
OOOOHOHHOHOOHHOOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H20O12
Molar mass
464.38 g/mol
Exact mass
464.0955 Da
Melting point
230 °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
482-35-9
SMILES
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey
OVSQVDMCBVZWGM-QSOFNFLRSA-N
InChI
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1

Weigh it out

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

Names and synonyms

34 names · show all
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-
  • Hirsutrin
  • 2-(3,4-Dihydroxyphenyl)-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
  • Quercetin 3-monoglucoside
  • Quercetin 3-mono-D-glucoside
  • Quercetin 3-β-D-glucoside
  • Glucosyl-3-quercetin
  • Quercetin 3-D-glucoside
  • Quercetin 3-O-β-D-glucopyranoside
  • Quercetin 3-β-D-glucopyranoside
  • 3′,4′,5,7-Tetrahydroxyflavone-3-β-D-glucopyranoside
  • 3-Glucosylquercetin
  • Quercetin 3β-glucoside
  • Quercetin 3β-O-glucoside
  • Quercetol 3-monoglucoside
  • Quercetol 3-glucoside
  • Q 5
  • Quercetin 3-O-β-D-glucoside
  • Quercetin 3-glucoside
  • Quercetin 3-O-glucopyranoside
  • Quercetin 3-O-β-glucoside
  • 3-O-β-D-Glucopyranosylquercetin
  • Contigoside B
  • Quercetin glucoside
  • NSC 115918
  • Quercetin-3-β-glucopyranoside
  • Isoquercetrin
  • Quercetin-3-glucose
  • Isoquercitrin
  • Isoquercitroside
  • Sanmelin powder C 10
  • Quercetin 3-O-glucoside
  • 3-β-D-Glucosylquercetin
  • Sanmelin C 10

Work with Isoquercetin

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

Avicularin572-30-598 % similar Quercetin 3-O-gentiobioside7431-83-690 % similar Quercetin 3-O-sophoroside18609-17-189 % similar Astragalin480-10-487 % similar Juglanin5041-67-885 % similar Myricetin 3-O-galactoside15648-86-982 % similar Isorhamnetin 3-O-glucoside5041-82-782 % similar Kaempferol 3-O-gentiobioside22149-35-579 % similar

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

Same formula

Myricitrin17912-87-7 Isoquercitrin21637-25-2 Hyperoside482-36-0 Quercetin 7-O-glucoside491-50-9

Elsewhere

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