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6-O-benzoyl ajugol
PHCD compound ID : 2740
Chemical Names :
6-O-benzoyl ajugol
Molecular Formula : C22H28O10
Molecular Weight : 452.168247
More Details :
Names & Synonyms:
Smiles: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C22H28O10/c1-22(28)9-13(30-19(27)11-5-3-2-4-6-11)12-7-8-29-20(15(12)22)32-21-18(26)17(25)16(24)14(10-23)31-21/h2-8,12-18,20-21,23-26,28H,9-10H2,1H3/t12-,13+,14+,15+,16+,17-,18+,20-,21-,22-/m0/s1
InChi Key : InChIKey=KNRHNPNAUPCGFD-VJLNBIBBSA-N
PubChem ID :
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 10 Ionization potential : 9.527394
Hydrogen bond donor count : 5 Electric dipole moment : 4.482
XLogP : 0.239 VDW volume : 403.462259
Molecular weight : 452.168247 HOMO-LUMO gap : 8.790000
Herb list :
Refrences & Litretures:
  
315.      Journal:'FABAD J. Pharm. Sci'      Year:'2004'      Volume:'29'      Page:'93'      DOI:''      Title:'Chemical Constituents of Verbascum L. Species'
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