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ScientificNameLabel
Isoscoparin
PHCD compound ID : 4723
Chemical Names :
Isoscoparin
Molecular Formula : C22H22O11
Molecular Weight : 462.116212
More Details :
Names & Synonyms: 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one , 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one , 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one , 6-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-(3-methoxy-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one , 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
Smiles: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)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/t15-,18-,20+,21-,22+/m1/s1
InChi Key : InChIKey=KOMUHHCFAXYRPO-DGHBBABESA-N
PubChem ID : 442611
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 11 Ionization potential : 9.275469
Hydrogen bond donor count : 7 Electric dipole moment : 5.015
XLogP : -0.467 VDW volume : 393.44311
Molecular weight : 462.116212 HOMO-LUMO gap : 8.018000
Herb list :
Refrences & Litretures:
  
750.      Journal:'Phytochemistry'      Year:'2009'      Volume:'70'      Page:'924'      DOI:'10.1016/j.phytochem.2009.04.019'      Title:'A comprehensive metabolite profiling of Isatis tinctoria leaf extracts'
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