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Geniposidic acid
PHCD compound ID : 1194
Chemical Names :
Geniposidic acid
Molecular Formula : C16H22O10
Molecular Weight : 374.121297
More Details :
Names & Synonyms: (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid , (1S,4aS,7aS)-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid , (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid , (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid , (1S,4aS,7aS)-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Smiles: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
InChi Key : InChIKey=ZJDOESGVOWAULF-OGJQONSISA-N
PubChem ID : 443354
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 9.930307
Hydrogen bond donor count : 6 Electric dipole moment : 2.489
XLogP : -2.175 VDW volume : 328.215728
Molecular weight : 374.121297 HOMO-LUMO gap : 9.656000
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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