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6-O-beta-D-xylopyranosyl aucubin
PHCD compound ID : 2719
Chemical Names :
6-O-beta-D-xylopyranosyl aucubin
Molecular Formula : C19H28O12
Molecular Weight : 448.158076
More Details :
Names & Synonyms: (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7aR)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7aR)-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7aR)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7aR)-5-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7aR)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[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]2C=C[C@H]3O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C19H28O12/c20-5-11-13(23)14(24)16(26)19(30-11)31-17-8-1-2-10(7(8)3-4-27-17)29-18-15(25)12(22)9(21)6-28-18/h1-4,7-26H,5-6H2/t7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,17+,18+,19+/m1/s1
InChi Key : InChIKey=PJNHCFHMJZDHRE-JHSUPBCMSA-N
PubChem ID : 102206793
Rotatable bond count : 5 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 9.635820
Hydrogen bond donor count : 7 Electric dipole moment : 1.807
XLogP : -2.069 VDW volume : 387.964135
Molecular weight : 448.158076 HOMO-LUMO gap : 9.967000
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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