chempirical

Isosilybin

C25H22O10CAS 72581-71-6482.44 g/mol

Open in Covalent MOL file
OOOOHOHOHOOOHHO
AlcoholEtherKetonePhenol

Properties

Molecular formula
C25H22O10
Molar mass
482.44 g/mol
Exact mass
482.1213 Da
logP
2.36Crippen estimate
Polar surface area
155.1 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
4
Stereocentres
R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
72581-71-6
SMILES
COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O
InChIKey
FDQAOULAVFHKBX-DBMPWETRSA-N
InChI
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/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, 2-[2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-
  • 1,4-Benzodioxin, 4H-1-benzopyran-4-one deriv.
  • (2R,3R)-2-[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one
  • Isosilybinin
  • Isosilibinin

Work with Isosilybin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Isosilybin A142796-21-2Stereoisomer

Similar compounds

Taxifolin480-18-262 % similar Aromadendrin480-20-659 % similar Ampelopsin27200-12-053 % similar (+)-Piresil-4-O-beta-D-glucopyraside69251-96-348 % similar Astilbin29838-67-346 % similar Hesperetin520-33-245 % similar Rhodiolinin86831-53-044 % similar Engeletin572-31-643 % similar

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

Same formula

Silybin22888-70-6 Silydianin29782-68-1 Silychristin33889-69-9 Silymarin65666-07-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook