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Angoroside A
PHCD compound ID : 2748
Chemical Names :
Angoroside A
Molecular Formula : C34H44O19
Molecular Weight : 756.247679
More Details :
Names & Synonyms: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate , (E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]-3-oxanyl] ester , [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate , [(2R,3R,4R,5R,6R)-6-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2-[[(2S,3R,4S,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate , (E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] ester
Smiles: O=C(O[C@@H]1[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O
InChi : InChI=1S/C34H44O19/c1-14-24(41)26(43)28(45)34(50-14)53-31-29(46)33(47-9-8-16-3-6-18(36)20(38)11-16)51-22(13-49-32-27(44)25(42)21(39)12-48-32)30(31)52-23(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-22,24-39,41-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1
InChi Key : InChIKey=XPLMUADTACCMDJ-LVDCRSFESA-N
PubChem ID : 21603979
Rotatable bond count : 13 Rule of five : 3
Hydrogen bond acceptor count : 19 Ionization potential : 9.146080
Hydrogen bond donor count : 11 Electric dipole moment : 7.258
XLogP : -1.572 VDW volume : 658.96028
Molecular weight : 756.247679 HOMO-LUMO gap : 7.933000
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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