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ScientificNameLabel
Withaferin
PHCD compound ID : 5231
Chemical Names :
Withaferin
Molecular Formula : C28H38O6
Molecular Weight : 470.266839
More Details :
Names & Synonyms: (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one , (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one , (1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-6-oxidanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one , (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-6-keto-4-methyl-5-methylol-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Smiles: OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C
InChi : InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
InChi Key : InChIKey=DBRXOUCRJQVYJQ-CKNDUULBSA-N
PubChem ID : 265237
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 10.044918
Hydrogen bond donor count : 2 Electric dipole moment : 4.439
XLogP : 3.987 VDW volume : 460.900801
Molecular weight : 470.266839 HOMO-LUMO gap : 9.731000
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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