chempirical

Isosilybin A

C25H22O10CAS 142796-21-2482.44 g/mol

Open in Covalent MOL file
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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, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
142796-21-2
SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
InChIKey
FDQAOULAVFHKBX-HKTJVKLFSA-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-/m1/s1

Weigh it out

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

Work with Isosilybin A

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.

Isosilybin72581-71-6Stereoisomer

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