Structure Database (LMSD)

O HO O OH OH O O OH HO OH
Common Name
Silicristin
Systematic Name
Synonyms
LM ID
LMPK12140717
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)
BMLIIPOXVWESJG-LMBCONBSSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)[C@@H]([C@@H](C3=CC4[C@@H](CO)[C@H](C5=CC=C(O)C(OC)=C5)OC=4C(O)=C3)OC=2C=1)O

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
Silybum marianum (#92921)
Magnoliopsida (#3398)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C08717
CHEBI ID
9143
PubChem CID
441764

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 170.28
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.98
Molar Refractivity 120.44

Admin

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