Structure database (LMSD)

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LM IDLMPK12090001
Common NameTephcalostan
Systematic Name-
Synonyms-
Exact Mass
362.0790 (neutral)    Calculate m/z:
FormulaC21H14O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID11013898
InChIKeyKKHJPBHZHXWSPP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C12OC(C(=C)C)CC=1C=C1C3OC4C=C5OCOC5=CC=4C=3C(=O)OC1=C2
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StatusActive
ReferencesChem. Pharm. Bull. 2003, 51, 194-196
Calculated physicochemical properties (?):
 Heavy Atoms27Rings6Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
293.98Topological Polar
Surface Area
75.41Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP4.53Molar
Refractivity
96.18