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ScientificNameLabel
Catapol
PHCD compound ID : 1192
Chemical Names :
Catapol
Molecular Formula : C15H22O10
Molecular Weight : 362.121297
More Details :
Names & Synonyms: (3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol , (3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-6-oxidanyl-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-methylol-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol
Smiles: OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14-,15-/m1/s1
InChi Key : InChIKey=LHDWRKICQLTVDL-ZVYVCEPVSA-N
PubChem ID : 24721256
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 9.643109
Hydrogen bond donor count : 6 Electric dipole moment : 1.849
XLogP : -2.707 VDW volume : 303.836202
Molecular weight : 362.121297 HOMO-LUMO gap : 10.192000
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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