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ScientificNameLabel
Melittoside
PHCD compound ID : 1198
Chemical Names :
Melittoside
Molecular Formula : C21H32O15
Molecular Weight : 524.17412
More Details :
Names & Synonyms: (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-7-(hydroxymethyl)-4a-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-methylol-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol
Smiles: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2C(=C[C@H]3O)CO)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/C21H32O15/c22-4-7-3-10(25)21(36-20-17(31)15(29)13(27)9(6-24)34-20)1-2-32-18(11(7)21)35-19-16(30)14(28)12(26)8(5-23)33-19/h1-3,8-20,22-31H,4-6H2/t8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19+,20+,21-/m1/s1
InChi Key : InChIKey=LZKBAGSBRBMVBE-GVKBFFPQSA-N
PubChem ID : 11968737
Rotatable bond count : 7 Rule of five : 2
Hydrogen bond acceptor count : 15 Ionization potential : 10.022879
Hydrogen bond donor count : 10 Electric dipole moment : 5.491
XLogP : -4.445 VDW volume : 448.926784
Molecular weight : 524.17412 HOMO-LUMO gap : 9.811000
Herb list :
Refrences & Litretures:
  
121.      Journal:'Journal of Ethnopharmacology'      Year:'2000'      Volume:'71'      Page:'1'      DOI:''      Title:'The traditional uses, chemical constituents and biological activities of Plantago major L. A review'
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