chempirical

Silydianin

C25H22O10CAS 29782-68-1482.44 g/mol

Open in Covalent MOL file
OOOHOOHOHOOOHHO
AlcoholAlkeneEtherKetonePhenol

Properties

Molecular formula
C25H22O10
Molar mass
482.44 g/mol
Exact mass
482.1213 Da
Melting point
185–187 °C
logP
0.99Crippen estimate
Polar surface area
163.0 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
3
Stereocentres
R, R, R, R, R, R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
29782-68-1
SMILES
COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O
InChIKey
CYGIJEJDYJOUAN-JSGXPVSSSA-N
InChI
InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22+,23-,25-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • 3,6-Methanobenzofuran-7(6H)-one, 4-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-4-oxo-2H-1-benzopyran-2-yl]-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-, (3R,3aR,6R,7aR,8R)-
  • 3,6-Methanobenzofuran-7(6αH)-one, 2,3α,3aα,7a-tetrahydro-7aα-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-(3α,5,7-trihydroxy-4-oxo-2β-chromanyl)-, (+)-
  • 3,6-Methanobenzofuran-7(6H)-one, 4-(3,4-dihydro-3,5,7-trihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-, [3R-[3α,3aβ,4(2R*,3R*),6α,7aβ,8R*]]-
  • (3R,3aR,6R,7aR,8R)-4-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-4-oxo-2H-1-benzopyran-2-yl]-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-3,6-methanobenzofuran-7(6H)-one
  • Silidianine
  • Silidianin

Work with Silydianin

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

Taxifolin480-18-241 % similar Aromadendrin480-20-641 % similar Ampelopsin27200-12-037 % similar Hesperetin520-33-236 % similar Isosakuranetin480-43-335 % similar Astilbin29838-67-334 % similar Vanillylmandelic acid2394-20-934 % similar Vanillylmandelic acid55-10-734 % similar

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

Same formula

Isosilybin A142796-21-2 Silybin22888-70-6 Silychristin33889-69-9 Silymarin65666-07-1 Isosilybin72581-71-6

Elsewhere

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