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ScientificNameLabel
shikonin
PHCD compound ID : 5540
Chemical Names :
shikonin
Molecular Formula : C16H16O5
Molecular Weight : 288.099774
More Details :
Names & Synonyms: 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione , 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione , 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione , 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione , 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]-1,4-naphthoquinone
Smiles: CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C
InChi : InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
InChi Key : InChIKey=NEZONWMXZKDMKF-SNVBAGLBSA-N
PubChem ID : 479503
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 9.340549
Hydrogen bond donor count : 3 Electric dipole moment : 1.869
XLogP : 1.154 VDW volume : 275.175218
Molecular weight : 288.099774 HOMO-LUMO gap : 7.150000
Herb list :
Refrences & Litretures:
  
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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