Structure Database (LMSD)

Common Name
Tephcalostan C
Systematic Name
Synonyms
LM ID
LMPK12090004
Status
Active
Exact Mass
Calculate m/z
378.073955
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
SBENEJBTTBZVRN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H14O7/c1-21(2)4-3-9-13(28-21)6-11-18-16(20(23)27-19(11)17(9)22)10-5-14-15(25-8-24-14)7-12(10)26-18/h3-7,22H,8H2,1-2H3
SMILES (Click to copy)
C12C=CC(C)(C)OC=1C=C1C3OC4C=C5OCOC5=CC=4C=3C(=O)OC1=C2O

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

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 6
Aromatic Rings 3
Rotatable Bonds 0
Van der Waals Molecular Volume 302.77
Topological Polar Surface Area 95.64
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 4.54
Molar Refractivity 98.65

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Updated at
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