Kaempferol 3-O-gentiobioside

C27H30O16CAS 22149-35-5610.52 g/mol

Open in Covalent MOL file
OOOOOHOHOHOHOHOHOOHOHOOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O16
Molar mass
610.52 g/mol
Exact mass
610.1534 Da
Melting point
210–211 °C
logP
-2.42Crippen estimate
Polar surface area
269.4 Ų
H-bond donors / acceptors
10 / 16
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
22149-35-5
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)cc2)oc2cc(O)cc(O)c12
InChIKey
BITPRCODIALMOV-DEFKTLOSSA-N
InChI
InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

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Names and synonyms

5 names
  • 4H-1-Benzopyran-4-one, 3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-
  • Flavone, 3,4′,5,7-tetrahydroxy-, 3-(6-O-β-D-glucopyranosyl-β-D-glucopyranoside)
  • 3-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Kaempferol 3-gentiobioside
  • 3-O-β-D-Glucosyl-(1→6)-β-D-glucosylkaempferol

Work with Kaempferol 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

Astragalin480-10-490 % similar Juglanin5041-67-889 % similar Quercetin 3-O-gentiobioside7431-83-688 % similar Kaempferol-3-O-rutinoside17650-84-982 % similar Astragaloside17429-69-582 % similar Leucoside27661-51-480 % similar Isoquercetin482-35-979 % similar Hyperoside482-36-079 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Rutin153-18-4 Kaempferol 3-O-sophoroside19895-95-5 2-(3,4-Dihydroxyphenyl)-8-(2-O-beta-L-galactopyranosyl-beta-D-glucopyranosyl)-5,7-dihydroxy-4H-1-benzopyran-4-one861691-37-4 Rhodiosin86831-54-1

Elsewhere

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