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ScientificNameLabel
Edulinine
PHCD compound ID : 3145
Chemical Names :
Edulinine
Molecular Formula : C16H21N1O4
Molecular Weight : 291.147058
More Details :
Names & Synonyms: 3-[(2R)-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-1-methyl-quinolin-2-one , 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methyl-2-quinolinone , 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one , 4-methoxy-1-methyl-3-[(2R)-3-methyl-2,3-bis(oxidanyl)butyl]quinolin-2-one , 3-[(2R)-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-1-methyl-carbostyril
Smiles: COc1c(C[C@H](C(O)(C)C)O)c(=O)n(c2c1cccc2)C
InChi : InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1
InChi Key : InChIKey=NHNXJYYEQLVCAZ-CYBMUJFWSA-N
PubChem ID : 161570
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 9.051524
Hydrogen bond donor count : 2 Electric dipole moment : 6.586
XLogP : 0.38 VDW volume : 282.654669
Molecular weight : 291.147058 HOMO-LUMO gap : 8.028000
Herb list :
Refrences & Litretures:
  
429.      Journal:'Planta Med'      Year:'2009'      Volume:'75'      Page:'195'      DOI:'10.1055/s-0028-1088397'      Title:'In silico Target Fishing for Rationalized Ligand Discovery Exemplified on Constituents of Ruta graveolens'
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