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ScientificNameLabel
Withanone
PHCD compound ID : 5232
Chemical Names :
Withanone
Molecular Formula : C28H38O6
Molecular Weight : 470.266839
More Details :
Names & Synonyms: (1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one , (1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one , (1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxidanylidene-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-5,15-bis(oxidanyl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one , (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5,15-dihydroxy-15-[(1R)-1-[(2R)-6-keto-4,5-dimethyl-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Smiles: CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C
InChi : InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
InChi Key : InChIKey=FAZIYUIDUNHZRG-PCTWTJKKSA-N
PubChem ID : 21679027
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 9.669327
Hydrogen bond donor count : 2 Electric dipole moment : 4.089
XLogP : 2.153 VDW volume : 460.900801
Molecular weight : 470.266839 HOMO-LUMO gap : 9.651000
Herb list :
Refrences & Litretures:
  
828.      Journal:'UK Journal of Pharmaceutical and Biosciences'      Year:'2015'      Volume:'3'      Page:'15'      DOI:''      Title:'Comprehensive Report on Phytochemistry and Pharmacological Prominence of Withania somnifera'
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