chempirical

Silychristin

C25H22O10CAS 33889-69-9482.44 g/mol

Open in Covalent MOL file
OOHOOOHOHOHOOHHO
AlcoholEtherKetonePhenol

Properties

Molecular formula
C25H22O10
Molar mass
482.44 g/mol
Exact mass
482.1213 Da
logP
2.40Crippen estimate
Polar surface area
166.1 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
4
Stereocentres
R, R, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
33889-69-9
SMILES
COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O
InChIKey
BMLIIPOXVWESJG-LMBCONBSSA-N
InChI
InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1

Weigh it out

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Names and synonyms

10 names
  • 4H-1-Benzopyran-4-one, 2-[(2R,3S)-2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-
  • 4H-1-Benzopyran-4-one, 2-[2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl]-2,3-dihydro-3,5,7-trihydroxy-, [2R-[2α(2R*,3S*),3β]]-
  • 4-Chromanone, 2-[2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl]-3,5,7-trihydroxy-, (2S,3S)-(+)-
  • (2R,3R)-2-[(2R,3S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl]-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one
  • Silymarin II
  • Silicristin
  • Silycristin
  • Silichristin
  • Silychristin A
  • (+)-Silychristin

Work with Silychristin

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

Taxifolin480-18-260 % similar Aromadendrin480-20-655 % similar Ampelopsin27200-12-054 % similar Astilbin29838-67-347 % similar Engeletin572-31-643 % similar Hesperetin520-33-242 % similar Kushenol I99119-69-439 % similar Isosakuranetin480-43-339 % similar

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

Same formula

Isosilybin A142796-21-2 Silybin22888-70-6 Silydianin29782-68-1 Silymarin65666-07-1 Isosilybin72581-71-6

Elsewhere

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