Structure Database (LMSD)

Common Name
Tephcalostan
Systematic Name
Synonyms
LM ID
LMPK12090001
Formula
C21H14O6
Exact Mass
Calculate m/z
362.07904
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

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

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

Other Databases

PubChem CID
11013898

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