Structure Database (LMSD)

Common Name
3'-O-methyltaxifolin
Systematic Name
Synonyms
LM ID
LMPK12140719
Formula
C16H14O7
Exact Mass
Calculate m/z
318.073955
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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)
JWYULKXTGMJKKM-JKSUJKDBSA-N
InChi (Click to copy)
InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)[C@@H]([C@@H](C3=CC=C(O)C(OC)=C3)OC=2C=1)O

Other Databases

CHEBI ID
193530
PubChem CID
26194552

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 269.53
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 1.78
Molar Refractivity 78.65

Admin

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