Structure database (LMSD)

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LM IDLMPK12090003
Common NameTephcalostan C
Systematic Name-
Synonyms-
Exact Mass
380.0896 (neutral)    Calculate m/z:
FormulaC21H16O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID25243040
InChIKeyCRYRNGYGSBBFAR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H16O7/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/h5-7,22H,3-4,8H2,1-2H3
SMILESC12CCC(C)(C)OC=1C=C1C3OC4C=C5OCOC5=CC=4C=3C(=O)OC1=C2O
StatusActive
ReferencesPhytochemistry, 2009, 70, 95-99
Calculated physicochemical properties (?):
 Heavy Atoms28Rings6Aromatic Rings3Rotatable Bonds0
 van der Waals
Molecular Volume
305.41Topological Polar
Surface Area
95.64Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP4.46Molar
Refractivity
97.94