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ScientificNameLabel
isobutyrylalkannin
PHCD compound ID : 5535
Chemical Names :
isobutyrylalkannin
Molecular Formula : C20H22O6
Molecular Weight : 358.141638
More Details :
Names & Synonyms: [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 2-methylpropanoate , 2-methylpropanoic acid [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methylpent-3-enyl] ester , [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate , [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate , [(1S)-1-[5,8-bis(oxidanyl)-1,4-bis(oxidanylidene)naphthalen-2-yl]-4-methyl-pent-3-enyl] 2-methylpropanoate , 2-methylpropionic acid [(1S)-1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester
Smiles: CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C)C)C
InChi : InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m0/s1
InChi Key : InChIKey=BVRYLTBIGIAADD-INIZCTEOSA-N
PubChem ID : 5318520
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 9.130541
Hydrogen bond donor count : 2 Electric dipole moment : 2.946
XLogP : 2.011 VDW volume : 350.512924
Molecular weight : 358.141638 HOMO-LUMO gap : 7.195000
Herb list :
Refrences & Litretures:
  
934.      Journal:'Molecules'      Year:'2012'      Volume:'17'      Page:'14310'      DOI:'10.3390/molecules171214310'      Title:'Antimicrobial and Cytotoxic Isohexenylnaphthazarins from Arnebia euchroma (Royle) Jonst. (Boraginaceae) Callus and Cell Suspension Culture'
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