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Leucosceptoside B
PHCD compound ID : 2750
Chemical Names :
Leucosceptoside B
Molecular Formula : C36H48O19
Molecular Weight : 784.278979
More Details :
Names & Synonyms: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-5-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate , (E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxymethyl]-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl] ester , [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate , [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-6-[2-(4-methoxy-3-oxidanyl-phenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-3-yl] (E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate , (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-5-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester
Smiles: COc1ccc(cc1O)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O
InChi : InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-5-8-22(47-2)21(39)12-19)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-4-7-20(38)23(13-18)48-3/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6+/t17-,24+,26-,27+,28-,29+,30+,31+,32-,33+,34-,35+,36+/m0/s1
InChi Key : InChIKey=WTPBQEGQIMLUIK-DHOJWNHFSA-N
PubChem ID : 16745290
Rotatable bond count : 16 Rule of five : 3
Hydrogen bond acceptor count : 19 Ionization potential : 8.216003
Hydrogen bond donor count : 9 Electric dipole moment : 5.585
XLogP : -1.831 VDW volume : 693.552249
Molecular weight : 784.278979 HOMO-LUMO gap : 7.387000
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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