chempirical

Silybin

C25H22O10CAS 22888-70-6482.44 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
Melting point
158 °C
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

Warning
Irritant (GHS07)

Aggregated from 52 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
22888-70-6
SMILES
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
InChIKey
SEBFKMXJBCUCAI-HKTJVKLFSA-N
InChI
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)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.

Names and synonyms

18 names · show all
  • 4H-1-Benzopyran-4-one, 2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-
  • 4-Chromanone, 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxan-6-yl]-
  • 4H-1-Benzopyran-4-one, 2-[2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, [2R-[2α,3β,6(2R*,3R*)]]-
  • 1,4-Benzodioxin, 4H-1-benzopyran-4-one deriv.
  • (2R,3R)-2-[(2R,3R)-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one
  • Silybine
  • Silymarin I
  • 7C3MT
  • Silliver
  • Silymarine I
  • Silibinin
  • Silymarin MZ 80
  • Silybum substance E6
  • Silybin A
  • Silybin b1
  • Silibinin A
  • Mepasil
  • Realsil

Work with Silybin

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.

Silymarin65666-07-1Stereo not defined

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

Isosilybin A142796-21-2 Silydianin29782-68-1 Silychristin33889-69-9 Isosilybin72581-71-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook