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ScientificNameLabel
6-O-syringoyl ajugol
PHCD compound ID : 2741
Chemical Names :
6-O-syringoyl ajugol
Molecular Formula : C24H32O13
Molecular Weight : 528.184291
More Details :
Names & Synonyms: [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-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-5-yl] 4-hydroxy-3,5-dimethoxy-benzoate , 4-hydroxy-3,5-dimethoxybenzoic acid [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] ester , [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-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-5-yl] 4-hydroxy-3,5-dimethoxybenzoate , [(1S,4aR,5R,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-7-oxidanyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3,5-dimethoxy-4-oxidanyl-benzoate , 4-hydroxy-3,5-dimethoxy-benzoic acid [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-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-5-yl] ester
Smiles: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C24H32O13/c1-24(31)8-14(35-21(30)10-6-12(32-2)17(26)13(7-10)33-3)11-4-5-34-22(16(11)24)37-23-20(29)19(28)18(27)15(9-25)36-23/h4-7,11,14-16,18-20,22-23,25-29,31H,8-9H2,1-3H3/t11-,14+,15+,16+,18+,19-,20+,22-,23-,24-/m0/s1
InChi Key : InChIKey=GVBVLPSUZPTMSB-PTKOVHFESA-N
PubChem ID : 15736667
Rotatable bond count : 8 Rule of five : 2
Hydrogen bond acceptor count : 13 Ionization potential : 8.802448
Hydrogen bond donor count : 6 Electric dipole moment : 3.844
XLogP : 0.005 VDW volume : 464.424909
Molecular weight : 528.184291 HOMO-LUMO gap : 8.229000
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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