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7-(11'-deoxyalkannin)-beta-acetoxy-isovalerylalkannin (beta-acetoxy-isovalerylalkannin dimer)
PHCD compound ID : 5550
Chemical Names :
7-(11'-deoxyalkannin)-beta-acetoxy-isovalerylalkannin (beta-acetoxy-isovalerylalkannin dimer)
Molecular Formula : C39H40O12
Molecular Weight : 700.251977
More Details :
Names & Synonyms:
Smiles: O=C(CC(OC(=O)C)(C)C)O[C@H](C1=CC(=O)c2c(C1=O)c(O)cc(c2O)[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)CC=C(C)C
InChi : InChI=1S/C39H40O12/c1-18(2)8-10-21(22-14-27(43)32-25(41)11-12-26(42)33(32)36(22)47)23-15-28(44)35-34(37(23)48)29(45)16-24(38(35)49)30(13-9-19(3)4)50-31(46)17-39(6,7)51-20(5)40/h8-9,11-12,14-16,21,30,41-42,44,48H,10,13,17H2,1-7H3/t21-,30-/m0/s1
InChi Key : InChIKey=WEMPLZAWRLRJMG-JRPXNJEYSA-N
PubChem ID :
Rotatable bond count : 13 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 9.097735
Hydrogen bond donor count : 4 Electric dipole moment : 2.575
XLogP : 3.537 VDW volume : 675.173406
Molecular weight : 700.251977 HOMO-LUMO gap : 7.092000
Herb list :
Refrences & Litretures:
  
937.      Journal:'Phytochemistry Letters'      Year:'2020'      Volume:'37'      Page:'106'      DOI:'10.1016/j.phytol.2020.04.004'      Title:'Two new dimeric naphthoquinones from Arnebia euchroma'
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