Showing entry for Beta-Hydroxyisovalerylshikonin


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0034227
Compound NameBeta-Hydroxyisovalerylshikonin
Structure
FormulaC21H24O7
InchiKeyMXANJRGHSFELEJ-MRXNPFEDSA-N
SMILESO=C(CC(O)(C)C)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C
InchiInChI=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-/m1/s1
IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate
Molecular Weight388.15
Pubchem Id479502
Chembl IdCHEMBL397309
Targets of Information Source
DrugBank n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
PDB n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Binding DB n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
CHEMBL CHEMBL397309
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
Q9IGQ6 BXGT020791 Neuraminidase reviewed - NA Inhibition - - -
O75908 BXGT005162 Sterol O-acyltransferase 2 reviewed Enzyme SOAT2 IC50 '=' 169800 nM
Q9IGQ6 BXGT020791 Neuraminidase reviewed - NA IC50 '=' 40500 nM
P35610 BXGT009855 Sterol O-acyltransferase 1 reviewed Enzyme SOAT1 IC50 '=' 186900 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01110 Eucalyptus coccifera Eucalyptus coccifera Others
BXGF01134 Arnebia euchroma Arnebia euchroma Medicinal Plant
BXGF01230 Lithospermum erythrorhizon Lithospermum erythrorhizon Medicinal Plant
BXGF02575 Onosma paniculata Onosma paniculata Others
BXGF02744 Strychnos usambarensis Strychnos usambarensis Human Edible Plant
BXGF03053 Arnebia guttata Arnebia guttata Medicinal Plant
BXGF06175 Rhizomnium magnifolium Rhizomnium magnifolium Others
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease