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ScientificNameLabel
isoscoparine
PHCD compound ID : 4748
Chemical Names :
isoscoparine
Molecular Formula : C22H21O11
Molecular Weight : 461.108386
More Details :
Names & Synonyms: 7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-5-olate , 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-5-olate , 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-5-olate , 6-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-4-oxidanylidene-chromen-5-olate , 7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-keto-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromen-5-olate
Smiles: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1[O-])c(=O)cc(o2)c1ccc(c(c1)OC)O
InChi : InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-1/t15-,18-,20+,21-,22+/m1/s1
InChi Key : InChIKey=KOMUHHCFAXYRPO-DGHBBABESA-M
PubChem ID : 25203018
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 11 Ionization potential : 5.225383
Hydrogen bond donor count : 6 Electric dipole moment : 11.736
XLogP : -0.467 VDW volume : 392.12488
Molecular weight : 461.108386 HOMO-LUMO gap : 6.778000
Herb list :
Refrences & Litretures:
  
751.      Journal:'Phytothérapie'      Year:'2012'      Volume:'10'      Page:'238'      DOI:'10.1007/s10298-012-0717-y'      Title:'Isatis tinctoria L. Brassicaceae : le pastel des teinturiers'
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