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ScientificNameLabel
Xanthotoxin
PHCD compound ID : 3142
Chemical Names :
8-Methoxypsoralen , Xanthotoxin
Molecular Formula : C12H8O4
Molecular Weight : 216.042259
More Details :
Names & Synonyms: 9-methoxyfuro[3,2-g]chromen-7-one , 9-methoxy-7-furo[3,2-g][1]benzopyranone
Smiles: COc1c2oc(=O)ccc2cc2c1occ2
InChi : InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
InChi Key : InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N
PubChem ID : 4114
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 8.723802
Hydrogen bond donor count : 0 Electric dipole moment : 5.495
XLogP : 1.337 VDW volume : 176.581053
Molecular weight : 216.042259 HOMO-LUMO gap : 7.581000
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'
430.      Journal:'Phytochemistry'      Year:'2002'      Volume:'61'      Page:'573'      DOI:''      Title:'Potential allelochemicals from the essential oil of Ruta graveolens'
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