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Laciniatoside VI
PHCD compound ID : 5694
Chemical Names :
Laciniatoside VI
Molecular Formula : C28H40O15
Molecular Weight : 616.236721
More Details :
Names & Synonyms: methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3S,4R,6S)-4-[(E)-1-formylprop-1-enyl]-2-hydroxy-6-methoxy-tetrahydropyran-3-carbonyl]oxy-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-carboxylate , (1S,4aS,6S,7R,7aS)-6-[[(2S,3S,4R,6S)-2-hydroxy-6-methoxy-4-[(E)-1-oxobut-2-en-2-yl]-3-oxanyl]-oxomethoxy]-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-carboxylic acid methyl ester , methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3S,4R,6S)-2-hydroxy-6-methoxy-4-[(E)-1-oxobut-2-en-2-yl]oxane-3-carbonyl]oxy-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-carboxylate , methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3S,4R,6S)-2-hydroxy-6-methoxy-4-[(E)-1-oxobut-2-en-2-yl]oxane-3-carbonyl]oxy-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-carboxylate , methyl (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2S,3S,4R,6S)-6-methoxy-2-oxidanyl-4-[(E)-1-oxidanylidenebut-2-en-2-yl]oxan-3-yl]carbonyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate , (1S,4aS,6S,7R,7aS)-6-[(2S,3S,4R,6S)-4-[(E)-1-formylprop-1-enyl]-2-hydroxy-6-methoxy-tetrahydropyran-3-carbonyl]oxy-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-carboxylic acid methyl ester
Smiles: CO[C@H]1O[C@H](O)[C@H]([C@@H](C1)/C(=C\C)/C=O)C(=O)O[C@H]1C[C@H]2[C@@H]([C@H]1C)[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C28H40O15/c1-5-12(8-29)13-7-18(37-3)42-26(36)20(13)25(35)40-16-6-14-15(24(34)38-4)10-39-27(19(14)11(16)2)43-28-23(33)22(32)21(31)17(9-30)41-28/h5,8,10-11,13-14,16-23,26-28,30-33,36H,6-7,9H2,1-4H3/b12-5-/t11-,13-,14+,16-,17+,18-,19+,20+,21+,22-,23+,26-,27-,28-/m0/s1
InChi Key : InChIKey=AZJNCPIRHFRIFV-MWBBRCRPSA-N
PubChem ID : 102150183
Rotatable bond count : 11 Rule of five : 2
Hydrogen bond acceptor count : 15 Ionization potential : 9.946530
Hydrogen bond donor count : 5 Electric dipole moment : 4.864
XLogP : -0.328 VDW volume : 562.0893
Molecular weight : 616.236721 HOMO-LUMO gap : 9.516000
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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