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ScientificNameLabel
6-O-(4”-O-feruloyl)-alpha-L-rhamnopyranosylcatalpol
PHCD compound ID : 2733
Chemical Names :
6-O-(4”-O-feruloyl)-alpha-L-rhamnopyranosylcatalpol
Molecular Formula : C31H40O17
Molecular Weight : 684.22655
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-hydroxy-3-methoxy-phenyl)prop-2-enoate , (E)-3-(4-hydroxy-3-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-hydroxy-3-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-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate , (E)-3-(4-hydroxy-3-methoxy-phenyl)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(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C31H40O17/c1-12-25(45-18(35)6-4-13-3-5-15(34)16(9-13)41-2)22(38)24(40)29(43-12)46-26-14-7-8-42-28(19(14)31(11-33)27(26)48-31)47-30-23(39)21(37)20(36)17(10-32)44-30/h3-9,12,14,17,19-30,32-34,36-40H,10-11H2,1-2H3/b6-4+/t12-,14+,17+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+/m0/s1
InChi Key : InChIKey=VHEDPUBPGAYIFA-ZRIXAICDSA-N
PubChem ID : 15693507
Rotatable bond count : 11 Rule of five : 3
Hydrogen bond acceptor count : 17 Ionization potential : 9.016283
Hydrogen bond donor count : 8 Electric dipole moment : 7.423
XLogP : -1.941 VDW volume : 593.308332
Molecular weight : 684.22655 HOMO-LUMO gap : 7.864000
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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