Skip Navigation Links
ScientificNameLabel
neopellitorine A
PHCD compound ID : 2022
Chemical Names :
neopellitorine A
Molecular Formula : C15H19N1O1
Molecular Weight : 229.146664
More Details :
Names & Synonyms: (2E,4E)-N-isobutylundeca-2,4-dien-7,9-diynamide , (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide
Smiles: CC#CC#CC/C=C/C=C/C(=O)NCC(C)C
InChi : InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+
InChi Key : InChIKey=LFYBJVLJNNOYNG-HULFFUFUSA-N
PubChem ID : 636555
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.343273
Hydrogen bond donor count : 1 Electric dipole moment : 3.207
XLogP : 3.644 VDW volume : 269.328004
Molecular weight : 229.146664 HOMO-LUMO gap : 8.844000
Herb list :
Refrences & Litretures:
  
239.      Journal:'J. Agric. Food Chem'      Year:'2011'      Volume:'59'      Page:'11367'      DOI:'10.1021/jf202277w'      Title:'Artemisia dracunculus L. (Tarragon): A Critical Review of Its Traditional Use, Chemical Composition, Pharmacology, and Safety'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us