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ScientificNameLabel
Venkatasin
PHCD compound ID : 1297
Chemical Names :
Venkatasin
Molecular Formula : C22H20O9
Molecular Weight : 428.110732
More Details :
Names & Synonyms: [(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-9-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl acetate , acetic acid [(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl ester , [(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl acetate , [(2R,3R)-5-methoxy-3-(3-methoxy-4-oxidanyl-phenyl)-9-oxidanylidene-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl ethanoate , acetic acid [(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-9-keto-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl ester
Smiles: COc1cc2ccc(=O)oc2c2c1O[C@@H]([C@H](O2)COC(=O)C)c1ccc(c(c1)OC)O
InChi : InChI=1S/C22H20O9/c1-11(23)28-10-17-19(12-4-6-14(24)15(8-12)26-2)31-21-16(27-3)9-13-5-7-18(25)30-20(13)22(21)29-17/h4-9,17,19,24H,10H2,1-3H3/t17-,19-/m1/s1
InChi Key : InChIKey=ICLAWMWLMZMRGC-IEBWSBKVSA-N
PubChem ID : 11224109
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 9 Ionization potential : 8.686359
Hydrogen bond donor count : 1 Electric dipole moment : 4.261
XLogP : 2.11 VDW volume : 373.226198
Molecular weight : 428.110732 HOMO-LUMO gap : 7.629000
Herb list :
Refrences & Litretures:
  
139.      Journal:'Res. J. Seed Sci'      Year:'2010'      Volume:'3'      Page:'210'      DOI:''      Title:'Bioactive Non-alkaloidal Secondary Metabolites of Hyoscyamus niger Linn. Seeds: A Review'
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