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ScientificNameLabel
Laciniatoside I
PHCD compound ID : 5702
Chemical Names :
Laciniatoside I
Molecular Formula : C29H42O14
Molecular Weight : 614.257456
More Details :
Names & Synonyms: methyl (3R,4aS,6S,7R,7aS)-3-hydroxy-7-methyl-6-[(2S,3R,4S)-4-[2-(oxiran-2-yl)ethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate , (3R,4aS,6S,7R,7aS)-6-[[(2S,3R,4S)-3-ethenyl-4-[2-(2-oxiranyl)ethyl]-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-pyran-5-yl]-oxomethoxy]-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester , methyl (3R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate , methyl (3R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate , methyl (3R,4aS,6S,7R,7aS)-6-[[(2S,3R,4S)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-[2-(oxiran-2-yl)ethyl]-3,4-dihydro-2H-pyran-5-yl]carbonyloxy]-7-methyl-3-oxidanyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate , (3R,4aS,6S,7R,7aS)-3-hydroxy-7-methyl-6-[(2S,3R,4S)-4-[2-(oxiran-2-yl)ethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester
Smiles: C=C[C@H]1[C@@H](OC=C([C@H]1CC[C@@H]1OC1)C(=O)O[C@H]1C[C@H]2[C@@H]([C@H]1C)CO[C@H]([C@@H]2C(=O)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C29H42O14/c1-4-14-15(6-5-13-9-38-13)18(11-40-28(14)43-29-24(33)23(32)22(31)20(8-30)42-29)25(34)41-19-7-16-17(12(19)2)10-39-27(36)21(16)26(35)37-3/h4,11-17,19-24,27-33,36H,1,5-10H2,2-3H3/t12-,13+,14-,15+,16+,17-,19+,20-,21+,22-,23+,24-,27-,28+,29+/m1/s1
InChi Key : InChIKey=JVJDFEQEXIIQNC-RHZBUPEISA-N
PubChem ID : 122228282
Rotatable bond count : 12 Rule of five : 2
Hydrogen bond acceptor count : 14 Ionization potential : 9.810270
Hydrogen bond donor count : 5 Electric dipole moment : 5.449
XLogP : 0.281 VDW volume : 560.875058
Molecular weight : 614.257456 HOMO-LUMO gap : 9.725000
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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