Quercetin 3-O-sophoroside

C27H30O17CAS 18609-17-1626.52 g/mol

Open in Covalent MOL file
OOOOHOHOHOOHOOHOHHOOHOHOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O17
Molar mass
626.52 g/mol
Exact mass
626.1483 Da
Melting point
198–200 °C
logP
-2.71Crippen estimate
Polar surface area
289.7 Ų
H-bond donors / acceptors
11 / 17
Rotatable bonds
7
Stereocentres
S, R, S, S, R, S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
18609-17-1
SMILES
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[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
RDUAJIJVNHKTQC-UJECXLDQSA-N
InChI
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1

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Names and synonyms

11 names
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-
  • Flavone, 3,3′,4′,5,7-pentahydroxy-, 3-(2-O-β-D-glucopyranosyl-β-D-glucopyranoside)
  • Flavone, 3,3′,4′,5,7-pentahydroxy-, 3-β-D-sophoroside
  • 2-(3,4-Dihydroxyphenyl)-3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one
  • Quercetin 3-β-sophoroside
  • Q 6
  • Quercetin 3-β-D-sophoroside
  • Baimaside
  • Quercetin 3-O-(2-O-β-D-glucopyranosyl)-β-D-glucopyranoside
  • Quercetin-3-O-β-D-glucosyl-(2→1)-β-D-glucoside
  • Quercetin 3-O-β-D-glucopyranosyl(1→2)-β-D-glucopyranoside

Work with Quercetin 3-O-sophoroside

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

Isoquercetin482-35-989 % similar Hyperoside482-36-089 % similar Kaempferol 3-O-sophoroside19895-95-588 % similar Avicularin572-30-587 % similar Kaempferol-3-O-glucorhamnoside40437-72-779 % similar Isoquercitrin21637-25-278 % similar Astragalin480-10-477 % similar Isorhamnetin 3-O-neohesperidoside55033-90-477 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Quercetin 3-O-gentiobioside7431-83-6 Herbacetin 3,8-O-diglucoside99224-12-1

Elsewhere

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