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ScientificNameLabel
alhagidin
PHCD compound ID : 2052
Chemical Names :
alhagidin
Molecular Formula : C34H44O20
Molecular Weight : 772.242594
More Details :
Names & Synonyms: 7-[(2S,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one , 7-[[(2S,4S,5S)-4,5-dihydroxy-3-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one , 7-[(2S,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one , 7-[(2S,4S,5S)-3-[(2S,4S,5S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3S,5R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-methoxy-3-oxidanyl-phenyl)-5-oxidanyl-2,3-dihydrochromen-4-one , 7-[(2S,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
Smiles: OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](CC4=O)c3ccc(c(c3)O)OC)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C34H44O20/c1-11-23(39)26(42)29(45)32(49-11)48-10-21-25(41)28(44)31(54-33-30(46)27(43)24(40)20(9-35)52-33)34(53-21)50-13-6-15(37)22-16(38)8-18(51-19(22)7-13)12-3-4-17(47-2)14(36)5-12/h3-7,11,18,20-21,23-37,39-46H,8-10H2,1-2H3/t11-,18-,20-,21-,23+,24-,25-,26-,27+,28+,29+,30-,31-,32-,33+,34-/m1/s1
InChi Key : InChIKey=RYTOQEJVKIKIBZ-HYSKFVKMSA-N
PubChem ID : 42607984
Rotatable bond count : 10 Rule of five : 2
Hydrogen bond acceptor count : 20 Ionization potential : 8.912897
Hydrogen bond donor count : 11 Electric dipole moment : 1.387
XLogP : -2.647 VDW volume : 658.030507
Molecular weight : 772.242594 HOMO-LUMO gap : 8.325000
Herb list :
Refrences & Litretures:
  
243.      Journal:'Phytother. Res'      Year:'2015'      Volume:'29'      Page:'1'      DOI:'10.1002/ptr.5222'      Title:'Alhagi: A Plant Genus Rich in Bioactives for Pharmaceuticals'
295.      Journal:'Chemistry of Natural Compounds'      Year:'2011'      Volume:'47'      Page:'140'      DOI:''      Title:'CHEMICAL CONSTITUENTS OF Alhagi pseudalhagi'
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