Structure database (LMSD)

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LM IDLMPK12070001
Common NameOrientanol A
Systematic Name-
Synonyms-
Exact Mass
404.1471 (neutral)    Calculate m/z:
FormulaC21H24O8
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID42607510
InChIKeyVYSUFMKSPDVDIS-WMQCIHAUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H24O8/c1-19(2,24)17(23)9-12-15(27-3)7-6-14-18(12)29-21(26)13-5-4-11(
22)8-16(13)28-10-20(14,21)25/h4-8,17,22-26H,9-10H2,1-3H3/t17-,20+,21-/m0/s1
SMILESC1(O)C=C2OC[C@@]3(O)C4C=CC(OC)=C(C[C@H](O)C(O)(C)C)C=4O[C@@]3(O)C2=CC=1
StatusActive
ReferencesPhytochemistry. 1997, 45, 205-207
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
355.10Topological Polar
Surface Area
132.98Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP1.75Molar
Refractivity
102.54