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Laciniatoside II
PHCD compound ID : 5701
Chemical Names :
Laciniatoside II
Molecular Formula : C25H36O13
Molecular Weight : 544.215591
More Details :
Names & Synonyms: [(4aR,6S,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] (2S,3R,4S)-4-(2,2-dihydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate , (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-pyran-5-carboxylic acid [(4aR,6S,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] ester , [(4aR,6S,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate , [(4aR,6S,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate , [(4aR,6S,7R,7aS)-7-methyl-3-oxidanylidene-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] (2S,3R,4S)-4-[2,2-bis(oxidanyl)ethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate , (2S,3R,4S)-4-(2,2-dihydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylic acid [(4aR,6S,7R,7aS)-3-keto-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] ester
Smiles: C=C[C@H]1[C@@H](OC=C([C@H]1CC(O)O)C(=O)O[C@H]1C[C@H]2[C@@H]([C@H]1C)COC(=O)C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C25H36O13/c1-3-12-13(6-18(27)28)15(23(33)36-16-4-11-5-19(29)34-8-14(11)10(16)2)9-35-24(12)38-25-22(32)21(31)20(30)17(7-26)37-25/h3,9-14,16-18,20-22,24-28,30-32H,1,4-8H2,2H3/t10-,11-,12-,13+,14-,16+,17-,20-,21+,22-,24+,25+/m1/s1
InChi Key : InChIKey=SYONVQLFUNWHIL-KDDVAHPFSA-N
PubChem ID : 122228275
Rotatable bond count : 9 Rule of five : 2
Hydrogen bond acceptor count : 13 Ionization potential : 10.068399
Hydrogen bond donor count : 6 Electric dipole moment : 5.003
XLogP : -0.532 VDW volume : 495.257352
Molecular weight : 544.215591 HOMO-LUMO gap : 9.735000
Herb list :
Refrences & Litretures:
  
968.      Journal:'CHEMISTRY & BIODIVERSITY'      Year:'2011'      Volume:'8'      Page:'414'      DOI:'10.1002/cbdv.201000022'      Title:'Phytochemicals and Biological Activities of Dipsacus Species'
971.      Journal:'Journal of Natural Prodvrs'      Year:'1993'      Volume:'56'      Page:'1486'      DOI:'10.1021/np50099a007'      Title:'NEW BIS-IRIDOIDS FROM DIPSACUS LACINIATUS'
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