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persicaosides D
PHCD compound ID : 3180
Chemical Names :
persicaosides D
Molecular Formula : C42H62O20
Molecular Weight : 886.383444
More Details :
Names & Synonyms: 7-[(2E,6E)-3,7,11-trimethyl-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-dodeca-2,6-dienoxy]chromen-2-one , 7-[(2E,6E)-3,7,11-trimethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-10-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]dodeca-2,6-dienoxy]-1-benzopyran-2-one , 7-[(2E,6E)-3,7,11-trimethyl-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxydodeca-2,6-dienoxy]chromen-2-one , 7-[(2E,6E)-11-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-10-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,7,11-trimethyl-dodeca-2,6-dienoxy]chromen-2-one , 7-[(2E,6E)-3,7,11-trimethyl-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-dodeca-2,6-dienoxy]coumarin
Smiles: OC[C@H]1O[C@@H](OC([C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)CC/C(=C/CC/C(=C/COc2ccc3c(c2)oc(=O)cc3)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C42H62O20/c1-20(6-5-7-21(2)14-15-55-23-11-9-22-10-13-29(45)57-24(22)16-23)8-12-28(42(3,4)62-41-38(54)34(50)31(47)26(18-44)59-41)61-40-37(53)35(51)32(48)27(60-40)19-56-39-36(52)33(49)30(46)25(17-43)58-39/h6,9-11,13-14,16,25-28,30-41,43-44,46-54H,5,7-8,12,15,17-19H2,1-4H3/b20-6+,21-14+/t25-,26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+/m1/s1
InChi Key : InChIKey=ISTYTNPHELVUES-QTZRJGCKSA-N
PubChem ID : 101840041
Rotatable bond count : 19 Rule of five : 3
Hydrogen bond acceptor count : 20 Ionization potential : 9.035646
Hydrogen bond donor count : 11 Electric dipole moment : 12.223
XLogP : -0.206 VDW volume : 819.654843
Molecular weight : 886.383444 HOMO-LUMO gap : 8.203000
Herb list :
Refrences & Litretures:
  
441.      Journal:'Phytochemistry'      Year:'2008'      Volume:'69'      Page:'473'      DOI:'10.1016/j.phytochem.2007.08.001'      Title:'Polar secondary metabolites of Ferula persica roots'
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