Structure Database (LMSD)

Common Name
Tephcalostan
Systematic Name
Synonyms
LM ID
LMPK12090001
Status
Active
Exact Mass
Calculate m/z
362.07904
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)
KKHJPBHZHXWSPP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H14O6/c1-9(2)13-4-10-3-12-16(6-14(10)25-13)27-21(22)19-11-5-17-18(24-8-23-17)7-15(11)26-20(12)19/h3,5-7,13H,1,4,8H2,2H3
SMILES (Click to copy)
C12OC(C(=C)C)CC=1C=C1C3OC4C=C5OCOC5=CC=4C=3C(=O)OC1=C2

References

Reference
Chem. Pharm. Bull. 2003, 51, 194-196

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tephrosia calophylla (#998011)
Magnoliopsida (#3398)
A new coumestan from Tephrosia calophylla.,
Chem Pharm Bull (Tokyo), 2003
Pubmed ID: 12576655

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 6
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 293.98
Topological Polar Surface Area 75.41
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.53
Molar Refractivity 96.18

Admin

Created at
-
Updated at
30th Sep 2021