chempirical

Astilbin

C21H22O11CAS 29838-67-3450.40 g/mol

Open in Covalent MOL file
OOOHOOHOHOHOHOHOHO
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C21H22O11
Molar mass
450.40 g/mol
Exact mass
450.1162 Da
Melting point
180 °C (decomposes)
logP
0.04Crippen estimate
Polar surface area
186.4 Ų
H-bond donors / acceptors
7 / 11
Rotatable bonds
3
Stereocentres
S, S, R, R, R, R, Rin SMILES atom order

Identifiers

CAS number
29838-67-3
SMILES
C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey
ZROGCCBNZBKLEL-MPRHSVQHSA-N
InChI
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1

Weigh it out

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

Names and synonyms

12 names
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)-
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R-trans)-
  • (2R,3R)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
  • Taxifolin 3-rhamnoside
  • Taxifolin 3-O-rhamnoside
  • Dihydroquercetin 3-O-α-L-rhamnopyranoside
  • Dihydroquercetin 3-rhamnoside
  • (-)-(2R,3R)-Dihydroquercetin 3-O-α-L-rhamnoside
  • Dihydroquercitrin
  • (2R,3R)-Astilbin
  • (2R,3R)-Dihydroquercetin 3-O-α-L-rhamnopyranoside
  • Taxifolin 3-O-α-L-rhamnopyranoside

Work with Astilbin

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

Engeletin572-31-686 % similar Taxifolin480-18-262 % similar Aromadendrin480-20-651 % similar Ampelopsin27200-12-050 % similar Eriocitrin13463-28-048 % similar Silychristin33889-69-947 % similar Silybin22888-70-646 % similar Isosilybin72581-71-646 % similar

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

Same formula

Marein535-96-6 Flavanomarein577-38-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook