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ScientificNameLabel
6-O-(3”-O-p-coumaroyl)-alpha-L-rhamnopyranosylcatalpol
PHCD compound ID : 2724
Chemical Names :
6-O-(3”-O-p-coumaroyl)-alpha-L-rhamnopyranosylcatalpol
Molecular Formula : C30H38O16
Molecular Weight : 654.215985
More Details :
Names & Synonyms: [(2S,3R,4R,5S,6S)-2-[[(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]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate , (E)-3-(4-hydroxyphenyl)-2-propenoic acid [(2S,3R,4R,5S,6S)-2-[[(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]-3,5-dihydroxy-6-methyl-4-oxanyl] ester , [(2S,3R,4R,5S,6S)-2-[[(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]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate , [(2S,3R,4R,5S,6S)-2-[[(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]-6-methyl-3,5-bis(oxidanyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate , (E)-3-(4-hydroxyphenyl)acrylic acid [(2S,3R,4R,5S,6S)-2-[[(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]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-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)OC(=O)/C=C/c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C30H38O16/c1-12-19(35)25(43-17(34)7-4-13-2-5-14(33)6-3-13)23(39)29(41-12)44-24-15-8-9-40-27(18(15)30(11-32)26(24)46-30)45-28-22(38)21(37)20(36)16(10-31)42-28/h2-9,12,15-16,18-29,31-33,35-39H,10-11H2,1H3/b7-4+/t12-,15+,16+,18+,19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+/m0/s1
InChi Key : InChIKey=UIDBQTHSKLRZQA-UYESFEPRSA-N
PubChem ID : 15736669
Rotatable bond count : 10 Rule of five : 2
Hydrogen bond acceptor count : 16 Ionization potential : 9.247834
Hydrogen bond donor count : 8 Electric dipole moment : 3.998
XLogP : -2.399 VDW volume : 567.22212
Molecular weight : 654.215985 HOMO-LUMO gap : 8.432000
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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