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ScientificNameLabel
Ajugol
PHCD compound ID : 2739
Chemical Names :
Ajugol
Molecular Formula : C15H24O9
Molecular Weight : 348.142032
More Details :
Names & Synonyms: (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-7-methyl-5,7-bis(oxidanyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-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@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1
InChi Key : InChIKey=VELYAQRXBJLJAK-XKKWFBPMSA-N
PubChem ID : 6325127
Rotatable bond count : 3 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.488804
Hydrogen bond donor count : 6 Electric dipole moment : 1.835
XLogP : -1.563 VDW volume : 307.402434
Molecular weight : 348.142032 HOMO-LUMO gap : 10.270000
Herb list :
Refrences & Litretures:
  
315.      Journal:'FABAD J. Pharm. Sci'      Year:'2004'      Volume:'29'      Page:'93'      DOI:''      Title:'Chemical Constituents of Verbascum L. Species'
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