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ScientificNameLabel
Pulverulentoside I
PHCD compound ID : 2737
Chemical Names :
Pulverulentoside I
Molecular Formula : C33H42O17
Molecular Weight : 710.2422
More Details :
Names & Synonyms: [4-acetoxy-2-[[1a-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-6-methyl-tetrahydropyran-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate , (E)-3-(4-methoxyphenyl)-2-propenoic acid [4-acetyloxy-2-[[1a-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-6-methyl-3-oxanyl] ester , [4-acetyloxy-2-[[1a-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-6-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate , [4-acetyloxy-2-[[1a-(hydroxymethyl)-2-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-6-methyl-5-oxidanyl-oxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate , (E)-3-(4-methoxyphenyl)acrylic acid [4-acetoxy-2-[[1a-methylol-2-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-6-methyl-tetrahydropyran-3-yl] ester
Smiles: OC[C@H]1O[C@@H](O[C@H]2OC=C[C@H]3[C@@H]2[C@]2(CO)O[C@@H]2[C@H]3O[C@@H]2O[C@H](C)[C@H]([C@H]([C@H]2OC(=O)/C=C/c2ccc(cc2)OC)OC(=O)C)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChi : InChI=1S/C33H42O17/c1-14-22(38)27(45-15(2)36)28(47-20(37)9-6-16-4-7-17(42-3)8-5-16)32(44-14)48-26-18-10-11-43-30(21(18)33(13-35)29(26)50-33)49-31-25(41)24(40)23(39)19(12-34)46-31/h4-11,14,18-19,21-32,34-35,38-41H,12-13H2,1-3H3/b9-6+/t14-,18+,19-,21+,22-,23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+/m1/s1
InChi Key : InChIKey=AUVKOEQGZIDTGI-LXVVFKLISA-N
PubChem ID : 6440693
Rotatable bond count : 13 Rule of five : 3
Hydrogen bond acceptor count : 17 Ionization potential : 9.112153
Hydrogen bond donor count : 6 Electric dipole moment : 7.673
XLogP : -1.338 VDW volume : 625.263842
Molecular weight : 710.2422 HOMO-LUMO gap : 8.243000
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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