Puerarin

C₂₁H₂₀O₉CAS 3681-99-0416.38 g/mol

Open in Covalent MOL file

Alcohol Ether Phenol

Properties

Molecular formula: C₂₁H₂₀O₉
Molar mass: 416.38 g/mol
Exact mass: 416.1107 Da
Melting point: 187 °C (decomposes)
logP: 0.39Crippen estimate
Polar surface area: 160.8 Å²
H-bond donors / acceptors: 6 / 9
Rotatable bonds: 3
Stereocentres: S, R, S, R, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3681-99-0

SMILES

O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12

InChIKey

HKEAFJYKMMKDOR-VPRICQMDSA-N

InChI

InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/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, 8-β-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-
8-β-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
NPI 031G
Kakonein
Daidzein 8-C-glucoside

Work with Puerarin

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

3′-Hydroxypuerarin117060-54-584 % similar 4'-Methoxypuerarin92117-94-783 % similar 3''-Methoxypuerarin117047-07-176 % similar Pueraria glycoside 2114240-18-574 % similar Mirificin103654-50-867 % similar Genistin529-59-954 % similar Vitexin3681-93-453 % similar Lancerin81991-99-353 % similar

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

Same formula

Chrysophanol 8-O-β-D-glucopyranoside13241-28-6 Daidzin552-66-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia