Kaempferol 3-O-sophoroside

C27H30O16CAS 19895-95-5610.52 g/mol

Open in Covalent MOL file
OOOOHOHOHOOHOOHOHHOOHOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O16
Molar mass
610.52 g/mol
Exact mass
610.1534 Da
Melting point
195 °C
logP
-2.42Crippen estimate
Polar surface area
269.4 Ų
H-bond donors / acceptors
10 / 16
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
19895-95-5
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)cc2)oc2cc(O)cc(O)c12
InChIKey
LKZDFKLGDGSGEO-UJECXLDQSA-N
InChI
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1

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Names and synonyms

16 names · show all
  • 4H-1-Benzopyran-4-one, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-
  • Flavone, 3,4′,5,7-tetrahydroxy-, 3-(2-O-β-D-glucopyranosyl-β-D-glucopyranoside)
  • 3-[(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Kaempferol 3-β-sophoroside
  • Flavone, 3,4′,5,7-tetrahydroxy-, 3-sophoroside
  • Kaempferol 3-sophoroside
  • Sophoraflavonoloside
  • 3,4′,5,7-Tetrahydroxyflavone 3-β-D-sophoroside
  • Flavone, 3,4′,5,7-tetrahydroxy-, 3-β-sophoroside
  • Kaempherol 3-O-β-sophoroside
  • Kaempferol 3-O-β-D-sophoroside
  • Kaempferol 3-O-β-sophoroside
  • Kaempferol 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside
  • Kaempferol 3-O-β-D-glucosyl-(2→1)-β-D-glucoside
  • Astragalin-2′′-O-β-D-glucopyranoside
  • Kaempferide-3-O-sophoroside

Work with Kaempferol 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

Kaempferol-3-O-glucorhamnoside40437-72-790 % similar Astragalin480-10-489 % similar Quercetin 3-O-sophoroside18609-17-188 % similar Juglanin5041-67-887 % similar Leucoside27661-51-484 % similar Grosvenorine156980-60-878 % similar Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-478 % similar Isoquercetin482-35-977 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Rutin153-18-4 Kaempferol 3-O-gentiobioside22149-35-5 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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