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Verbascoside A
PHCD compound ID : 2728
Chemical Names :
Verbascoside A
Molecular Formula : C31H40O16
Molecular Weight : 668.231635
More Details :
Names & Synonyms: [(2S,3R,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-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]-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate , (E)-3-(4-methoxyphenyl)-2-propenoic acid [(2S,3R,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[[(2S,3R,4S,5S,6R)-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]-4,5-dihydroxy-2-methyl-3-oxanyl] ester , [(2S,3R,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-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]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate , [(2S,3R,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-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]-2-methyl-4,5-bis(oxidanyl)oxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate , (E)-3-(4-methoxyphenyl)acrylic acid [(2S,3R,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-methylol-2-[(2S,3R,4S,5S,6R)-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]-4,5-dihydroxy-2-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]2O)O)OC(=O)/C=C/c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C31H40O16/c1-13-25(44-18(34)8-5-14-3-6-15(40-2)7-4-14)22(37)24(39)29(42-13)45-26-16-9-10-41-28(19(16)31(12-33)27(26)47-31)46-30-23(38)21(36)20(35)17(11-32)43-30/h3-10,13,16-17,19-30,32-33,35-39H,11-12H2,1-2H3/b8-5+/t13-,16+,17+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+/m0/s1
InChi Key : InChIKey=RTCISXKUWWQSRF-FKGKEHBJSA-N
PubChem ID : 15736674
Rotatable bond count : 11 Rule of five : 3
Hydrogen bond acceptor count : 16 Ionization potential : 9.302787
Hydrogen bond donor count : 7 Electric dipole moment : 9.415
XLogP : -1.649 VDW volume : 584.518105
Molecular weight : 668.231635 HOMO-LUMO gap : 8.191000
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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