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ScientificNameLabel
Alyssonoside
PHCD compound ID : 2747
Chemical Names :
Alyssonoside
Molecular Formula : C35H46O19
Molecular Weight : 770.263329
More Details :
Names & Synonyms: [2-[[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(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 [2-[[3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-3-oxanyl] ester , [2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate , [6-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-[[4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-4-[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 [2-[(3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl)oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl] ester
Smiles: COc1cc(/C=C/C(=O)O[C@H]2[C@@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](C)[C@H]([C@H]([C@H]2O)O)O)O)OCCc2ccc(c(c2)O)O)ccc1O
InChi : InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-3-6-19(37)21(39)11-18)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-4-7-20(38)22(12-17)47-2/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3/b8-5+/t16-,23-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-/m1/s1
InChi Key : InChIKey=BVFLJHVBTFJPHJ-YUDJSUOWSA-N
PubChem ID : 6444250
Rotatable bond count : 15 Rule of five : 3
Hydrogen bond acceptor count : 19 Ionization potential : 8.867739
Hydrogen bond donor count : 10 Electric dipole moment : 6.523
XLogP : -1.723 VDW volume : 676.256265
Molecular weight : 770.263329 HOMO-LUMO gap : 7.980000
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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