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Laciniatoside III
PHCD compound ID : 5703
Chemical Names :
Laciniatoside III
Molecular Formula : C27H38O13
Molecular Weight : 570.231241
More Details :
Names & Synonyms: methyl (4S,4aS,6S,7R,7aS)-6-[(1S,4aS,7S,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate , (4S,4aS,6S,7R,7aS)-6-[[(1S,4aS,7S,7aS)-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]-oxomethoxy]-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid methyl ester , methyl (4S,4aS,6S,7R,7aS)-6-[(1S,4aS,7S,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate , methyl (4S,4aS,6S,7R,7aS)-6-[(1S,4aS,7S,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate , methyl (4S,4aS,6S,7R,7aS)-6-[[(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbonyloxy]-7-methyl-3-oxidanylidene-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate , (4S,4aS,6S,7R,7aS)-6-[(1S,4aS,7S,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-3-keto-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid methyl ester
Smiles: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@@H]2[C@@H](C)CC3)C(=O)O[C@H]2C[C@H]3[C@@H]([C@H]2C)COC(=O)[C@@H]3C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C27H38O13/c1-10-4-5-12-15(9-37-26(18(10)12)40-27-22(31)21(30)20(29)17(7-28)39-27)23(32)38-16-6-13-14(11(16)2)8-36-25(34)19(13)24(33)35-3/h9-14,16-22,26-31H,4-8H2,1-3H3/t10-,11+,12+,13-,14+,16-,17+,18-,19-,20+,21-,22+,26-,27-/m0/s1
InChi Key : InChIKey=RYNMWHZLOPICQA-SCWHPQJBSA-N
PubChem ID : 101419892
Rotatable bond count : 8 Rule of five : 1
Hydrogen bond acceptor count : 13 Ionization potential : 9.929790
Hydrogen bond donor count : 4 Electric dipole moment : 2.661
XLogP : 1.009 VDW volume : 517.492862
Molecular weight : 570.231241 HOMO-LUMO gap : 9.652000
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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