chempirical

Isorhamnetin 3-O-glucoside

C22H22O12CAS 5041-82-7478.41 g/mol

Open in Covalent MOL file
OOOHOHOOOHOHOHOOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C22H22O12
Molar mass
478.41 g/mol
Exact mass
478.1111 Da
Melting point
165–167 °C
logP
-0.24Crippen estimate
Polar surface area
199.5 Ų
H-bond donors / acceptors
7 / 12
Rotatable bonds
5
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
5041-82-7
SMILES
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey
CQLRUIIRRZYHHS-LFXZADKFSA-N
InChI
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1

Weigh it out

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

Names and synonyms

15 names · show all
  • 4H-1-Benzopyran-4-one, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
  • Isorhamnetin 3-glucoside
  • Flavone, 3,4′,5,7-tetrahydroxy-3′-methoxy-, 3-β-D-glucopyranoside
  • Glucopyranoside, isorhamnetin-3, β-D-
  • 3-(β-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
  • Isorhamnetin 3-β-D-glucoside
  • Isorhamnetin 3-β-D-glucopyranoside
  • Isorhamnetin 3-O-β-D-glucopyranoside
  • Isorhamnetin 3-O-β-D-glucoside
  • Isorhamnetin 3-D-glucoside
  • 3,4′,5,7-Tetrahydroxy-3′-methoxyflavone 3-β-D-glucopyranoside
  • 3′-O-Methylquercetin 3-glucoside
  • 3,5,7,4′-Tetrahydroxy-3′-methoxyflavone 3-β-D-glucoside
  • Isorhamnetin 3-O-β-glucoside
  • 5,7,4′-Trihydroxy-3′-methoxyflavone 3-O-β-glucopyranoside

Work with Isorhamnetin 3-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

Isorhamnetin 3-O-neohesperidoside55033-90-483 % similar Isoquercetin482-35-982 % similar Hyperoside482-36-082 % similar Avicularin572-30-580 % similar Astragalin480-10-479 % similar Narcissin604-80-878 % similar Quercetin 3-O-gentiobioside7431-83-677 % similar Juglanin5041-67-877 % similar

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

Same formula

Nepitrin569-90-4

Elsewhere

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