Structure Database (LMSD)

O O OH H OH HO O H H O O OH HO
Common Name
Silydianin
Systematic Name
Synonyms
LM ID
LMPK12140715
Formula
C25H22O10
Exact Mass
Calculate m/z
482.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
CYGIJEJDYJOUAN-JSGXPVSSSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)[C@H](O)[C@](C3[C@H]4[C@]5([C@@]([H])(C6=CC(OC)=C(O)C=C6)[C@H](C(=O)[C@]4(O)OC5)C=3)[H])([H])OC=2C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Silybum marianum (#92921)
Magnoliopsida (#3398)
Tyrosinase inhibitory study of flavonolignans from the seeds of Silybum marianum (Milk thistle).,
Bioorg Med Chem, 2019
Pubmed ID: 30871862

Other Databases

PubChem CID
11982272

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 7
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 405.44
Topological Polar Surface Area 167.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.13
Molar Refractivity 118.41

Admin

Created at
8th Jun 2021
Updated at
8th Jun 2021