Structure Database (LMSD)

Common Name
2,3-dihydrosilychristin
Systematic Name
Synonyms
LM ID
LMPK12140716
Status
Active
Exact Mass
Calculate m/z
480.10565
Formula
C25H20O10
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
SFNRHEPTJDJBPD-FATZIPQQSA-N
InChi (Click to copy)
InChI=1S/C25H20O10/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/h2-8,14,23,26-30,32H,9H2,1H3/t14-,23+/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(=C(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

Other Databases

PubChem CID
121232948

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 4
Rotatable Bonds 4
Van der Waals Molecular Volume 394.52
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 4.39
Molar Refractivity 123.03

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