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cebellin E
PHCD compound ID : 5751
Chemical Names :
cebellin E
Molecular Formula : C19H23Cl1O7
Molecular Weight : 398.113231
More Details :
Names & Synonyms: [(3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate , 2-methyl-2-propenoic acid [(3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] ester , [(3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate , [(3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate , [(3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-3,6-dimethylidene-7,8,9-tris(oxidanyl)-2-oxidanylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate , 2-methylacrylic acid [(3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-2-keto-3,6-dimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] ester
Smiles: ClC[C@]1(O)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@H](CC(=C)[C@@H]2[C@H]([C@@H]1O)O)OC(=O)C(=C)C
InChi : InChI=1S/C19H23ClO7/c1-7(2)17(23)26-10-5-8(3)11-13(15-12(10)9(4)18(24)27-15)19(25,6-20)16(22)14(11)21/h10-16,21-22,25H,1,3-6H2,2H3/t10-,11-,12+,13-,14+,15-,16-,19-/m0/s1
InChi Key : InChIKey=ADYLGDMJIHJMCB-SQBHYDKLSA-N
PubChem ID : 184678
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 10.141076
Hydrogen bond donor count : 3 Electric dipole moment : 4.126
XLogP : 0.73 VDW volume : 363.671152
Molecular weight : 398.113231 HOMO-LUMO gap : 9.703000
Herb list :
Refrences & Litretures:
  
991.      Journal:'Natural Product research'      Year:'2018'      Volume:'32'      Page:'1436'      DOI:'10.1080/14786419.2017.1344661'      Title:'Screening of several biological activities induced by different sesquiterpene lactones isolated from Centaurea behen L. and Rhaponticum repens (L.) Hidalgo'
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