Showing entry for Shikonin


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0032798
Compound NameShikonin
Structure
FormulaC16H16O5
InchiKeyNEZONWMXZKDMKF-SNVBAGLBSA-N
SMILESCC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C
InchiInChI=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
IUPAC5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione
Molecular Weight288.1
Pubchem Id479503
Chembl IdCHEMBL9470
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 CHEMBL9470
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
Q13951 BXGT013407 Core-binding factor subunit beta reviewed - CBFB Potency - 68 nM
Q01196 BXGT012575 Runt-related transcription factor 1 reviewed Transcription factor RUNX1 Potency - 68 nM
P81908 BXGT011959 Cholinesterase reviewed - BCHE Inhibition '=' 3 %
P97697 BXGT012214 Inositol monophosphatase 1 reviewed - Impa1 Potency '=' 7079 nM
Q92830 BXGT019379 Histone acetyltransferase KAT2A reviewed - KAT2A Potency - 25118 nM
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency '=' 28183 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 15848 nM
O42275 BXGT004559 Acetylcholinesterase reviewed - ache Inhibition '=' 15 %
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 1778 nM
Q96KQ7 BXGT019687 Histone-lysine N-methyltransferase EHMT2 reviewed Epigenetic regulator EHMT2 Potency - 6309 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 2238 nM
Q13951 BXGT013407 Core-binding factor subunit beta reviewed - CBFB Potency - 0 nM
Q01196 BXGT012575 Runt-related transcription factor 1 reviewed Transcription factor RUNX1 Potency - 0 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 12589 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 7079 nM
Q9IGQ6 BXGT020791 Neuraminidase reviewed - NA Inhibition - - -
Q9F4F7 BXGT020344 4'-phosphopantetheinyl transferase ffp reviewed - ffp Potency '=' 50118 nM
P46063 BXGT010501 ATP-dependent DNA helicase Q1 reviewed Enzyme RECQL Potency '=' 10000 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 4466 nM
P02791 BXGT005965 Ferritin light chain reviewed - FTL Potency '=' 28183 nM
O75908 BXGT005162 Sterol O-acyltransferase 2 reviewed Enzyme SOAT2 IC50 '=' 138200 nM
Q9IGQ6 BXGT020791 Neuraminidase reviewed - NA IC50 '=' 34100 nM
P35610 BXGT009855 Sterol O-acyltransferase 1 reviewed Enzyme SOAT1 IC50 '=' 70400 nM
P11387 BXGT007696 DNA topoisomerase 1 reviewed Enzyme TOP1 IC50 '=' 208000 nM
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 IC50 '=' 25000 nM
P25044 BXGT009008 Tyrosine-protein phosphatase 1 reviewed - PTP1 IC50 '=' 70000 nM
P11387 BXGT007696 DNA topoisomerase 1 reviewed Enzyme TOP1 MIC '=' 50000 nM
Q16637 BXGT013646 Survival motor neuron protein reviewed Epigenetic regulator SMN1 Potency '=' 5623 nM
Q13951 BXGT013407 Core-binding factor subunit beta reviewed - CBFB Potency - 1122 nM
Q01196 BXGT012575 Runt-related transcription factor 1 reviewed Transcription factor RUNX1 Potency - 1122 nM
Q9UBT6 BXGT021664 DNA polymerase kappa reviewed - POLK Potency - 891 nM
P14618 BXGT008027 Pyruvate kinase PKM reviewed Kinase PKM IC50 '=' 500 nM
P14618 BXGT008027 Pyruvate kinase PKM reviewed Kinase PKM IC50 '=' 8820 nM
Q9S446 BXGT021560 Class A sortase SrtA unreviewed - srtA IC50 '=' 300 nM
P30613 BXGT009447 Pyruvate kinase PKLR reviewed Kinase PKLR IC50 '=' 39250 nM
Q9S446 BXGT021560 Class A sortase SrtA unreviewed - srtA IC50 '=' 5000 nM
P14618 BXGT008027 Pyruvate kinase PKM reviewed Kinase PKM IC50 '=' 12960 nM
P14618 BXGT008027 Pyruvate kinase PKM reviewed Kinase PKM IC50 '=' 10000 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
BXGF06068 Lithospermum officinale Lithospermum officinale 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