Structure Database (LMSD)

Common Name
Isosilybin A
Systematic Name
Synonyms
LM ID
LMPK12140713
Formula
C25H22O10
Exact Mass
Calculate m/z
482.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

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

String Representations

InChiKey (Click to copy)
FDQAOULAVFHKBX-HKTJVKLFSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)[C@H](O)[C@](C3=CC4O[C@H](CO)[C@@H](C5=CC=C(O)C(OC)=C5)OC=4C=C3)([H])OC=2C=1

Other Databases

PubChem CID
11059920

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 408.06
Topological Polar Surface Area 161.35
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.22
Molar Refractivity 120.96

Admin

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