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ScientificNameLabel
Gardoside
PHCD compound ID : 1193
Chemical Names :
Gardoside
Molecular Formula : C16H22O10
Molecular Weight : 374.121297
More Details :
Names & Synonyms: (1S,4aS,6S,7aS)-6-hydroxy-7-methylene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid , (1S,4aS,6S,7aS)-6-hydroxy-7-methylene-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid , (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid , (1S,4aS,6S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methylidene-6-oxidanyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid , (1S,4aS,6S,7aS)-6-hydroxy-7-methylene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Smiles: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1
InChi Key : InChIKey=JSKCJJNYSGWZDU-RQJSCMEKSA-N
PubChem ID : 46173850
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 10.043221
Hydrogen bond donor count : 6 Electric dipole moment : 3.177
XLogP : -2.068 VDW volume : 328.215728
Molecular weight : 374.121297 HOMO-LUMO gap : 9.660000
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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