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ScientificNameLabel
isorabaichromone
PHCD compound ID : 3819
Chemical Names :
isorabaichromone
Molecular Formula : C29H32O12
Molecular Weight : 572.189376
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-(3,4-dihydroxyphenyl)prop-2-enoate , (E)-3-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)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-[3,4-bis(oxidanyl)phenyl]prop-2-enoate , (E)-3-(3,4-dihydroxyphenyl)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(c(c1)O)O)c1c(OC)cc(c2c1oc(C[C@@H](O)C)cc2=O)C
InChi : InChI=1S/C29H32O12/c1-13-8-20(38-3)24(27-23(13)19(34)11-16(39-27)9-14(2)31)28-29(26(37)25(36)21(12-30)40-28)41-22(35)7-5-15-4-6-17(32)18(33)10-15/h4-8,10-11,14,21,25-26,28-33,36-37H,9,12H2,1-3H3/b7-5+/t14-,21+,25+,26-,28-,29+/m0/s1
InChi Key : InChIKey=DWFAOPWLORYRCM-VLFSRZOJSA-N
PubChem ID : 10370832
Rotatable bond count : 9 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 8.609887
Hydrogen bond donor count : 6 Electric dipole moment : 1.308
XLogP : 0.599 VDW volume : 518.032311
Molecular weight : 572.189376 HOMO-LUMO gap : 7.924000
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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