Structure database (LMSD)

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LM IDLMPK12090035
Common NamePuerarostan
Systematic Name3,9-Dihydroxy-4-methoxy-8-prenylcoumestan
Synonyms-
Exact Mass
366.1103 (neutral)    Calculate m/z:
FormulaC21H18O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID14188404
METABOLOMICS IDFLIE3ANI0001
InChIKeyHTBLUBGREJMDMP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H18O6/c1-10(2)4-5-11-8-13-16(9-15(11)23)26-18-12-6-7-14(22)20(25-3)1
9(12)27-21(24)17(13)18/h4,6-9,22-23H,5H2,1-3H3
SMILESC1(O)=C(OC)C2OC(=O)C3C4C=C(C/C=C(/C)\C)C(O)=CC=4OC=3C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings4Rotatable Bonds3
 van der Waals
Molecular Volume
307.80Topological Polar
Surface Area
93.04Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.52Molar
Refractivity
102.89