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ScientificNameLabel
Callitrin
PHCD compound ID : 3038
Chemical Names :
Callitrin
Molecular Formula : C15H22O2
Molecular Weight : 234.16198
More Details :
Names & Synonyms: (3R,3aR,5R,6R,7aR)-5-isopropenyl-3,6-dimethyl-6-vinyl-3,3a,4,5,7,7a-hexahydrobenzofuran-2-one , (3R,3aR,5R,6R,7aR)-6-ethenyl-3,6-dimethyl-5-(1-methylethenyl)-3,3a,4,5,7,7a-hexahydrobenzofuran-2-one , (3R,3aR,5R,6R,7aR)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
Smiles: C=C[C@@]1(C)C[C@H]2OC(=O)[C@@H]([C@H]2C[C@@H]1C(=C)C)C
InChi : InChI=1S/C15H22O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,10-13H,1-2,7-8H2,3-5H3/t10-,11-,12-,13-,15+/m1/s1
InChi Key : InChIKey=HHMGIPSZHRMYCD-HVNMYJMUSA-N
PubChem ID : 14038380
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.859624
Hydrogen bond donor count : 0 Electric dipole moment : 5.093
XLogP : 3.744 VDW volume : 252.954388
Molecular weight : 234.16198 HOMO-LUMO gap : 10.730000
Herb list :
Refrences & Litretures:
  
385.      Journal:'Eur J Clin Microbiol Infect Dis'      Year:'2012'      Volume:'31'      Page:'1015'      DOI:'10.1007/s10096-011-1400-1'      Title:'Antistaphylococcal activity of Inula helenium L. root essential oil: eudesmane sesquiterpene lactones induce cell membrane damage'
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