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Atroposide E
PHCD compound ID : 1312
Chemical Names :
Atroposide E
Molecular Formula : C45H74O18
Molecular Weight : 902.487516
More Details :
Names & Synonyms:
Smiles: OC[C@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O
InChi : InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h19-42,46-55H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChi Key : InChIKey=JNTJNUDLVQQYGM-LOIVSGKZSA-N
PubChem ID :
Rotatable bond count : 9 Rule of five : 2
Hydrogen bond acceptor count : 18 Ionization potential : 9.410831
Hydrogen bond donor count : 10 Electric dipole moment : 3.035
XLogP : 2.695 VDW volume : 833.891719
Molecular weight : 902.487516 HOMO-LUMO gap : 9.459000
Herb list :
Refrences & Litretures:
  
139.      Journal:'Res. J. Seed Sci'      Year:'2010'      Volume:'3'      Page:'210'      DOI:''      Title:'Bioactive Non-alkaloidal Secondary Metabolites of Hyoscyamus niger Linn. Seeds: A Review'
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