Quercetin 3-O-gentiobioside

C27H30O17CAS 7431-83-6626.52 g/mol

Open in Covalent MOL file
OOOOOHOHOHOHOHOHOOHOHOHOOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O17
Molar mass
626.52 g/mol
Exact mass
626.1483 Da
Melting point
205–207 °C
logP
-2.71Crippen estimate
Polar surface area
289.7 Ų
H-bond donors / acceptors
11 / 17
Rotatable bonds
7
Stereocentres
S, R, R, R, S, 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
7431-83-6
SMILES
O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey
FDRQPMVGJOQVTL-DEFKTLOSSA-N
InChI
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

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Names and synonyms

10 names
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-
  • Flavone, 3,3′,4′,5,7-pentahydroxy-, 3-(6-O-β-D-glucopyranosyl-β-D-glucopyranoside)
  • 2-(3,4-Dihydroxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one
  • 3,3′,4′,5,7-Pentahydroxyflavone 3-gentiobioside
  • Quercetin 3β-gentiobioside
  • Quercetin 3-gentiobioside
  • Q3
  • Quercetin 3-O-β-gentiobioside
  • Quercetin 3-O-[β-D-glucosyl-(1→6)-β-D-glucoside]
  • Quercetin 3-O-(6′′-O-glucosyl)glucoside

Work with Quercetin 3-O-gentiobioside

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

Isoquercetin482-35-990 % similar Hyperoside482-36-090 % similar Avicularin572-30-589 % similar Kaempferol 3-O-gentiobioside22149-35-588 % similar Quercetin-3-O-B-D-glucose-7-O-B-D-gentiobiosiden60778-02-187 % similar Astragaloside17429-69-585 % similar Rutin153-18-483 % similar Rutin trihydrate250249-75-379 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Quercetin 3-O-sophoroside18609-17-1 Herbacetin 3,8-O-diglucoside99224-12-1

Elsewhere

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