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isoaloeresin D
PHCD compound ID : 3818
Chemical Names :
isoaloeresin D
Molecular Formula : C29H32O11
Molecular Weight : 556.194462
More Details :
Names & Synonyms: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2S)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxo-chromen-8-yl]tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate , (E)-3-(4-hydroxyphenyl)-2-propenoic acid [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2S)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxo-1-benzopyran-8-yl]-3-oxanyl] ester , [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2S)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate , [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxidanylidene-2-[(2S)-2-oxidanylpropyl]chromen-8-yl]-4,5-bis(oxidanyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate , (E)-3-(4-hydroxyphenyl)acrylic acid [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-[(2S)-2-hydroxypropyl]-4-keto-7-methoxy-5-methyl-chromen-8-yl]-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/c1ccc(cc1)O)c1c(OC)cc(c2c1oc(C[C@@H](O)C)cc2=O)C
InChi : InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21+,25+,26-,28-,29+/m0/s1
InChi Key : InChIKey=OUGNWRCWQLUXHX-SSJBJWSWSA-N
PubChem ID : 76332505
Rotatable bond count : 9 Rule of five : 1
Hydrogen bond acceptor count : 11 Ionization potential : 9.274723
Hydrogen bond donor count : 5 Electric dipole moment : 3.555
XLogP : 0.462 VDW volume : 509.242085
Molecular weight : 556.194462 HOMO-LUMO gap : 8.366000
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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