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ScientificNameLabel
Cadabicine
PHCD compound ID : 5150
Chemical Names :
Cadabicine
Molecular Formula : C25H29N3O4
Molecular Weight : 435.215806
More Details :
Names & Synonyms: (8Z,22E)-4-hydroxy-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-dione , (8Z,22E)-4-hydroxy-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-dione , (8Z,22E)-4-oxidanyl-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-dione , (8Z,22E)-4-hydroxy-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-quinone
Smiles: O=C1NCCCCNCCCNC(=O)/C=C/c2ccc(Oc3cc(/C=C\1)ccc3O)cc2
InChi : InChI=1S/C25H29N3O4/c29-22-11-6-20-8-13-25(31)27-16-2-1-14-26-15-3-17-28-24(30)12-7-19-4-9-21(10-5-19)32-23(22)18-20/h4-13,18,26,29H,1-3,14-17H2,(H,27,31)(H,28,30)/b12-7+,13-8-
InChi Key : InChIKey=QBKGCCSZLPZTIE-GUFPOKFQSA-N
PubChem ID : 6442583
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 8.619209
Hydrogen bond donor count : 4 Electric dipole moment : 8.593
XLogP : 1.539 VDW volume : 423.873299
Molecular weight : 435.215806 HOMO-LUMO gap : 8.131000
Herb list :
Refrences & Litretures:
  
818.      Journal:'International Journal of Phytomedicine'      Year:'2010'      Volume:'2'      Page:'10'      DOI:'10.5138/ijpm.2010.0975.0185.02002'      Title:'Phytochemical and pharmacological Potential of Kair (Capparis Decidua)'
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