Skip Navigation Links
ScientificNameLabel
hydroxyisovalerylshikonin
PHCD compound ID : 5552
Chemical Names :
hydroxyisovalerylshikonin
Molecular Formula : C21H26O7
Molecular Weight : 390.167853
More Details :
Names & Synonyms: 5,8-dihydroxy-2-(2-hydroxy-3-methyl-butanoyl)-2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]tetralin-1,4-dione , 5,8-dihydroxy-3-(2-hydroxy-3-methyl-1-oxobutyl)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2H-naphthalene-1,4-dione , 5,8-dihydroxy-3-(2-hydroxy-3-methylbutanoyl)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2H-naphthalene-1,4-dione , 5,8-dihydroxy-3-(2-hydroxy-3-methylbutanoyl)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2H-naphthalene-1,4-dione , 3-(3-methyl-2-oxidanyl-butanoyl)-3-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)-2H-naphthalene-1,4-dione , 5,8-dihydroxy-2-(2-hydroxy-3-methyl-butanoyl)-2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]tetralin-1,4-quinone
Smiles: CC(=CC[C@H]([C@]1(CC(=O)c2c(C1=O)c(O)ccc2O)C(=O)[C@H](C(C)C)O)O)C
InChi : InChI=1S/C21H26O7/c1-10(2)5-8-15(25)21(20(28)18(26)11(3)4)9-14(24)16-12(22)6-7-13(23)17(16)19(21)27/h5-7,11,15,18,22-23,25-26H,8-9H2,1-4H3/t15-,18+,21+/m1/s1
InChi Key : InChIKey=VGDMQAZBXHUCBQ-YWMUFLPLSA-N
PubChem ID : 129670379
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 9.335201
Hydrogen bond donor count : 4 Electric dipole moment : 2.987
XLogP : 0.879 VDW volume : 379.235594
Molecular weight : 390.167853 HOMO-LUMO gap : 7.613000
Herb list :
Refrences & Litretures:
  
938.      Journal:'Phcog Mag'      Year:'2019'      Volume:'15'      Page:'S366'      DOI:'10.4103/pm.pm_115_19'      Title:'Naphthazarins as Cytotoxic Agents isolated from Arnebia euchroma'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us