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ScientificNameLabel
Sylvestroside II
PHCD compound ID : 5696
Chemical Names :
Sylvestroside II
Molecular Formula : C35H50O20
Molecular Weight : 790.289544
More Details :
Names & Synonyms: methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-(2-acetoxyethyl)-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-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,3R,4S)-4-(2-acetyloxyethyl)-3-ethenyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-pyran-5-yl]-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,3R,4S)-4-(2-acetyloxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-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,3R,4S)-4-(2-acetyloxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-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,3R,4S)-4-(2-acetyloxyethyl)-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-yl]carbonyloxy]-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-carboxylate , (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-(2-acetoxyethyl)-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-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: OC[C@H]1O[C@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)CCOC(=O)C)C(=O)O[C@H]2C[C@H]3[C@H]([C@H]2C)[C@@H](OC=C3C(=O)OC)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C35H50O20/c1-5-15-16(6-7-48-14(3)38)18(11-49-32(15)54-34-28(43)26(41)24(39)21(9-36)52-34)31(46)51-20-8-17-19(30(45)47-4)12-50-33(23(17)13(20)2)55-35-29(44)27(42)25(40)22(10-37)53-35/h5,11-13,15-17,20-29,32-37,39-44H,1,6-10H2,2-4H3/t13-,15+,16-,17+,20-,21+,22+,23-,24+,25+,26-,27-,28+,29+,32-,33-,34+,35+/m0/s1
InChi Key : InChIKey=HHQSMLRBHWUMDI-JOFIWEHJSA-N
PubChem ID : 101967017
Rotatable bond count : 16 Rule of five : 3
Hydrogen bond acceptor count : 20 Ionization potential : 9.654106
Hydrogen bond donor count : 8 Electric dipole moment : 7.727
XLogP : -0.805 VDW volume : 712.119409
Molecular weight : 790.289544 HOMO-LUMO gap : 9.551000
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'
969.      Journal:'Phytochemistry'      Year:'1991'      Volume:'30'      Page:'2805'      DOI:'10.1016/0031-9422(91)85153-Q'      Title:'PHENOLIC GLUCOSIDE AND OTHER CONSTITUENTS OF DIPSACUS LACINIATUS'
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