chempirical

3′-Hydroxypuerarin

C21H20O10CAS 117060-54-5432.38 g/mol

Open in Covalent MOL file
OOHOHOOOHOHHOHOHO
AlcoholEtherPhenol

Properties

Molecular formula
C21H20O10
Molar mass
432.38 g/mol
Exact mass
432.1056 Da
logP
0.09Crippen estimate
Polar surface area
181.1 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
3
Stereocentres
S, R, S, R, Rin SMILES atom order

Identifiers

CAS number
117060-54-5
SMILES
O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
InChIKey
GARZMRVWLORUSR-VPRICQMDSA-N
InChI
InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-8-β-D-glucopyranosyl-7-hydroxy-
  • 3-(3,4-Dihydroxyphenyl)-8-β-D-glucopyranosyl-7-hydroxy-4H-1-benzopyran-4-one
  • 8-C-Glucosyl-7,3′,4′-trihydroxyisoflavone
  • PG 1
  • NPI 031H

Work with 3′-Hydroxypuerarin

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

Puerarin3681-99-084 % similar 3''-Methoxypuerarin117047-07-181 % similar Pueraria glycoside 2114240-18-563 % similar Mirificin103654-50-858 % similar Orientin28608-75-556 % similar Isomangiferin24699-16-955 % similar Isoorientin4261-42-153 % similar Mangiferin4773-96-052 % similar

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

Same formula

Sophoricoside152-95-4 Emodin 8-O-β-D-glucopyranoside23313-21-5 Isovitexin29702-25-8 Aloe-emodin 8-O-β-D-glucopyranoside33037-46-6 Vitexin3681-93-4 Emodin 1-O-β-D-glucopyranoside38840-23-2 Isovitexin38953-85-4 Afzelin482-39-3

Elsewhere

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