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ScientificNameLabel
7-(11'-deoxyalkannin)-iso-valerylalkannin (isovalerylalkannin dimer)
PHCD compound ID : 5549
Chemical Names :
7-(11'-deoxyalkannin)-iso-valerylalkannin (isovalerylalkannin dimer)
Molecular Formula : C37H38O10
Molecular Weight : 642.246497
More Details :
Names & Synonyms:
Smiles: CC(CC(=O)O[C@H](C1=CC(=O)c2c(C1=O)c(O)c(cc2O)[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)CC=C(C)C)C
InChi : InChI=1S/C37H38O10/c1-17(2)7-9-20(21-14-26(40)31-24(38)10-11-25(39)33(31)35(21)44)22-15-27(41)32-28(42)16-23(37(46)34(32)36(22)45)29(12-8-18(3)4)47-30(43)13-19(5)6/h7-8,10-11,14-16,19-20,29,38-39,41,45H,9,12-13H2,1-6H3/t20-,29-/m0/s1
InChi Key : InChIKey=UIJPBXCYXRZVGF-WRONEBCDSA-N
PubChem ID :
Rotatable bond count : 11 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 9.178076
Hydrogen bond donor count : 4 Electric dipole moment : 2.187
XLogP : 4.129 VDW volume : 625.637442
Molecular weight : 642.246497 HOMO-LUMO gap : 7.134000
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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