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ScientificNameLabel
beta-hydroxyisovalerylalkannin
PHCD compound ID : 5536
Chemical Names :
beta-hydroxyisovalerylalkannin
Molecular Formula : C21H24O7
Molecular Weight : 388.152203
More Details :
Names & Synonyms: [1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-hydroxy-3-methyl-butanoate , 3-hydroxy-3-methylbutanoic acid [1-(5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methylpent-3-enyl] ester , [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate , [1-[5,8-bis(oxidanyl)-1,4-bis(oxidanylidene)naphthalen-2-yl]-4-methyl-pent-3-enyl] 3-methyl-3-oxidanyl-butanoate , 3-hydroxy-3-methyl-butyric acid [1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester
Smiles: O=C(CC(O)(C)C)O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C
InChi : InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3/t16-/m0/s1
InChi Key : InChIKey=MXANJRGHSFELEJ-INIZCTEOSA-N
PubChem ID : 100203
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 9.241207
Hydrogen bond donor count : 3 Electric dipole moment : 1.310
XLogP : 1.463 VDW volume : 376.599136
Molecular weight : 388.152203 HOMO-LUMO gap : 7.161000
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'
935.      Journal:'Med Glas (Zenica)'      Year:'2018'      Volume:'15'      Page:'1'      DOI:'10.17392/926-18'      Title:'The traditional medicine aspects, biological activity and phytochemistry of Arnebia spp'
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