Structure Database (LMSD)

O O O O O O
Common Name
Tephcalostan B
Systematic Name
Synonyms
LM ID
LMPK12090002
Formula
C20H12O6
Exact Mass
Calculate m/z
348.06339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

String Representations

InChiKey (Click to copy)
XRNDFPSMTRXUIT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H12O6/c1-2-10-3-9-4-12-15(6-13(9)24-10)26-20(21)18-11-5-16-17(23-8-22-16)7-14(11)25-19(12)18/h2,4-7,10H,1,3,8H2
SMILES (Click to copy)
C12OC(C=C)CC=1C=C1C3OC4C=C5OCOC5=CC=4C=3C(=O)OC1=C2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tephrosia calophylla (#998011)
Magnoliopsida (#3398)
Cytotoxic benzil and coumestan derivatives from Tephrosia calophylla.,
Phytochemistry, 2009
Pubmed ID: 19062050

Other Databases

CHEBI ID
169223
PubChem CID
25243039

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 6
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 276.68
Topological Polar Surface Area 75.41
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.14
Molar Refractivity 91.56

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Updated at
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