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ScientificNameLabel
Glucoisatisine
PHCD compound ID : 4745
Chemical Names :
Glucoisatisine
Molecular Formula : C21H26N2O12S2
Molecular Weight : 562.092716
More Details :
Names & Synonyms: [(1R)-1-[(2Z)-2-sulfooxyimino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethyl]allyl] 2-(2-oxoindolin-3-yl)acetate , 2-(2-oxo-1,3-dihydroindol-3-yl)acetic acid [(3R,5Z)-5-sulfooxyimino-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]thio]pent-1-en-3-yl] ester , [(3R,5Z)-5-sulfooxyimino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-1-en-3-yl] 2-(2-oxo-1,3-dihydroindol-3-yl)acetate , [(3R,5Z)-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-5-sulfooxyimino-pent-1-en-3-yl] 2-(2-oxidanylidene-1,3-dihydroindol-3-yl)ethanoate , 2-(2-ketoindolin-3-yl)acetic acid [(1R)-1-[(2Z)-2-sulfooximino-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]ethyl]allyl] ester
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)Nc2c1cccc2
InChi : InChI=1S/C21H26N2O12S2/c1-2-10(33-16(25)8-12-11-5-3-4-6-13(11)22-20(12)29)7-15(23-35-37(30,31)32)36-21-19(28)18(27)17(26)14(9-24)34-21/h2-6,10,12,14,17-19,21,24,26-28H,1,7-9H2,(H,22,29)(H,30,31,32)/b23-15-/t10-,12+,14+,17+,18-,19+,21-/m0/s1
InChi Key : InChIKey=NTDBYDWMVLRHLG-RHKGNERCSA-N
PubChem ID : 101150466
Rotatable bond count : 12 Rule of five : 3
Hydrogen bond acceptor count : 12 Ionization potential : 9.121823
Hydrogen bond donor count : 6 Electric dipole moment : 4.895
XLogP : -2.427 VDW volume : 469.841838
Molecular weight : 562.092716 HOMO-LUMO gap : 8.365000
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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