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ScientificNameLabel
4-hydroxyglucoisatisine
PHCD compound ID : 4747
Chemical Names :
4-hydroxyglucoisatisine
Molecular Formula : C21H26N2O13S2
Molecular Weight : 578.087631
More Details :
Names & Synonyms:
Smiles: C=C[C@@H](C/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C[C@H]1C(=O)Nc2c1c(O)ccc2
InChi : InChI=1S/C21H26N2O13S2/c1-2-9(34-15(26)7-10-16-11(22-20(10)30)4-3-5-12(16)25)6-14(23-36-38(31,32)33)37-21-19(29)18(28)17(27)13(8-24)35-21/h2-5,9-10,13,17-19,21,24-25,27-29H,1,6-8H2,(H,22,30)(H,31,32,33)/b23-14-/t9-,10+,13+,17+,18-,19+,21-/m0/s1
InChi Key : InChIKey=DFEDMMPYNCZPCR-YKTYISISSA-N
PubChem ID :
Rotatable bond count : 12 Rule of five : 3
Hydrogen bond acceptor count : 13 Ionization potential : 9.052174
Hydrogen bond donor count : 7 Electric dipole moment : 6.561
XLogP : -2.719 VDW volume : 478.632064
Molecular weight : 578.087631 HOMO-LUMO gap : 8.362000
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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