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ScientificNameLabel
8-C-glusoly-(2'-O-cinnamoly)-7-O-methlyaloediol A
PHCD compound ID : 3814
Chemical Names :
8-C-glusoly-(2'-O-cinnamoly)-7-O-methlyaloediol A
Molecular Formula : C29H32O11
Molecular Weight : 556.194462
More Details :
Names & Synonyms: [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxo-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-phenylprop-2-enoate , (E)-3-phenyl-2-propenoic acid [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxo-1-benzopyran-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl] ester , [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate , [(2S,3R,4S,5S,6R)-2-[2-[1,2-bis(oxidanyl)propyl]-7-methoxy-5-methyl-4-oxidanylidene-chromen-8-yl]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl] (E)-3-phenylprop-2-enoate , (E)-3-phenylacrylic acid [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-4-keto-7-methoxy-5-methyl-chromen-8-yl]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl] ester
Smiles: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1)c1c(OC)cc(c2c1oc(cc2=O)[C@H]([C@H](O)C)O)C
InChi : InChI=1S/C29H32O11/c1-14-11-18(37-3)23(27-22(14)17(32)12-19(38-27)24(34)15(2)31)28-29(26(36)25(35)20(13-30)39-28)40-21(33)10-9-16-7-5-4-6-8-16/h4-12,15,20,24-26,28-31,34-36H,13H2,1-3H3/b10-9+/t15-,20-,24+,25-,26+,28+,29-/m1/s1
InChi Key : InChIKey=HLFYJFSIVFUDFJ-BNAJOHKFSA-N
PubChem ID : 101249832
Rotatable bond count : 9 Rule of five : 1
Hydrogen bond acceptor count : 11 Ionization potential : 9.635312
Hydrogen bond donor count : 5 Electric dipole moment : 4.533
XLogP : 0.834 VDW volume : 509.242085
Molecular weight : 556.194462 HOMO-LUMO gap : 8.738000
Herb list :
Refrences & Litretures:
  
514.      Journal:'Int J Biol Med Res'      Year:'2011'      Volume:'2'      Page:'466'      DOI:''      Title:'Aloe vera their chemicals composition and applications: A review'
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