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ScientificNameLabel
Harpagide
PHCD compound ID : 2743
Chemical Names :
Harpagide
Molecular Formula : C15H24O10
Molecular Weight : 364.136947
More Details :
Names & Synonyms: (1S,4aS,5R,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol , (1S,4aS,5R,7S)-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol , (1S,4aS,5R,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol , (1S,4aS,5R,7S)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol , (1S,4aS,5R,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
Smiles: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1
InChi Key : InChIKey=XUWSHXDEJOOIND-YYDKPPGPSA-N
PubChem ID : 10044294
Rotatable bond count : 3 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 9.829522
Hydrogen bond donor count : 7 Electric dipole moment : 2.616
XLogP : -2.081 VDW volume : 316.19266
Molecular weight : 364.136947 HOMO-LUMO gap : 10.281000
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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