Showing entry for Gambogic Acid


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0020368
Compound NameGambogic Acid
Structure
FormulaC38H44O8
InchiKeyGEZHEQNLKAOMCA-RRZNCOCZSA-N
SMILESCC(=CCc1c2O[C@]34[C@@]5(C/C=C(\C(=O)O)/C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C
InchiInChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-
IUPAC
Molecular Weight628.3
Pubchem Id9852185
Chembl IdCHEMBL555017
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 50366237
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
reviewed BXGT004110 Inhibitor of nuclear factor kappa-B kinase subunit beta reviewed Kinase IKBKB - 3070 - -
reviewed BXGT019959 Thioredoxin, mitochondrial reviewed Enzyme TXN2 1310 - - -
reviewed BXGT007583 Thioredoxin reviewed TXN 3110 - - -
CHEMBL CHEMBL555017
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
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Inhibition - - -
P07900 BXGT006696 Heat shock protein HSP 90-alpha reviewed Chaperone HSP90AA1 Inhibition - - -
P10599 BXGT007583 Thioredoxin reviewed - TXN Inhibition - - -
Q99757 BXGT019959 Thioredoxin, mitochondrial reviewed Enzyme TXN2 Ki '=' 1310 nM
Q99757 BXGT019959 Thioredoxin, mitochondrial reviewed Enzyme TXN2 Activity - - -
P04637 BXGT006243 Cellular tumor antigen p53 reviewed Transcription factor TP53 Inhibition - - -
Q07820 BXGT012942 Induced myeloid leukemia cell differentiation protein Mcl-1 reviewed Signaling MCL1 IC50 '=' 790 nM
Q16543 BXGT013635 Hsp90 co-chaperone Cdc37 reviewed Enzyme modulator CDC37 Activity - - -
Q00987 BXGT012559 E3 ubiquitin-protein ligase Mdm2 reviewed Nucleic acid binding MDM2 Inhibition - - -
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Ratio Ki '=' 74 -
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Kd '=' 7000 nM
P07900 BXGT006696 Heat shock protein HSP 90-alpha reviewed Chaperone HSP90AA1 Kd '=' 7000 nM
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Kd '=' 9800 nM
P07900 BXGT006696 Heat shock protein HSP 90-alpha reviewed Chaperone HSP90AA1 Kd '=' 9800 nM
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Activity - - -
P07900 BXGT006696 Heat shock protein HSP 90-alpha reviewed Chaperone HSP90AA1 Activity - - -
Q16620 BXGT013645 BDNF/NT-3 growth factors receptor reviewed Kinase NTRK2 Activity - - -
P04629 BXGT006239 High affinity nerve growth factor receptor reviewed Kinase NTRK1 Activity - - -
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Kd '=' 7600 nM
P07900 BXGT006696 Heat shock protein HSP 90-alpha reviewed Chaperone HSP90AA1 Kd '=' 7600 nM
P27361 BXGT009176 Mitogen-activated protein kinase 3 reviewed Kinase MAPK3 Activity - - -
Q16548 BXGT013636 Bcl-2-related protein A1 reviewed Signaling BCL2A1 EC50 - - -
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 K '=' 0 /uM/s
P35739 BXGT009861 High affinity nerve growth factor receptor reviewed - Ntrk1 Activity - - -
Q07820 BXGT012942 Induced myeloid leukemia cell differentiation protein Mcl-1 reviewed Signaling MCL1 EC50 - - -
P10415 BXGT007567 Apoptosis regulator Bcl-2 reviewed Signaling BCL2 EC50 - - -
O42275 BXGT004559 Acetylcholinesterase reviewed - ache Inhibition '=' 1 %
Q07817 BXGT012941 Bcl-2-like protein 1 reviewed Signaling BCL2L1 EC50 - - -
Q99757 BXGT019959 Thioredoxin, mitochondrial reviewed Enzyme TXN2 Inhibition - - -
Q99757 BXGT019959 Thioredoxin, mitochondrial reviewed Enzyme TXN2 Kinact '=' 0 /min
P10599 BXGT007583 Thioredoxin reviewed - TXN Kinact '=' 0 /min
P10599 BXGT007583 Thioredoxin reviewed - TXN Activity - - -
Q16288 BXGT013625 NT-3 growth factor receptor reviewed Kinase NTRK3 Activity - - -
O14920 BXGT004110 Inhibitor of nuclear factor kappa-B kinase subunit beta reviewed Kinase IKBKB IC50 '=' 3070 nM
P28482 BXGT009263 Mitogen-activated protein kinase 1 reviewed Kinase MAPK1 Activity - - -
P25963 BXGT009080 NF-kappa-B inhibitor alpha reviewed - NFKBIA Inhibition - - -
P10599 BXGT007583 Thioredoxin reviewed - TXN Ki '=' 3110 nM
P81908 BXGT011959 Cholinesterase reviewed - BCHE Inhibition '=' 8 %
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Inhibition - - -
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Vmax '=' 12 optical density/minute
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Ratio Ki '=' 82 -
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Km '=' 4460000 nM
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' 65 %
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' 75 %
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Ki '=' 190 nM
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 TDI - - -
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Vmax '=' 13 optical density/minute
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Ki '=' 499 nM
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Ratio Ki '=' 70 -
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Vmax '=' 12 optical density/minute
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Km '=' 6840000 nM
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 K '=' 0 /uM/s
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Ratio IC50 '=' 30 -
Q9UGC6 BXGT023734 Regulator of G-protein signaling 17 reviewed Enzyme modulator RGS17 IC50 '=' 10000 nM
P09471 BXGT026153 Guanine nucleotide-binding protein G(o) subunit alpha reviewed Enzyme modulator GNAO1 Activity - - -
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Km '=' 12650000 nM
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 IC50 '=' 470 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01273 Ruscus hypoglossum Ruscus hypoglossum Medicinal Plant
BXGF01586 Garcinia hanburyi Garcinia hanburyi Medicinal Plant
BXGF01680 Croton discolor Croton discolor Others
BXGF01887 Salix babylonica Salix babylonica Medicinal Plant
BXGF02116 Vernonanthura discolor Vernonanthura discolor Others
BXGF02395 Callitriche stagnalis Callitriche stagnalis Human Edible Plant
BXGF02717 Wrightia coccinea Wrightia coccinea Others
BXGF02766 Scrophularia glabrata Scrophularia glabrata Others
BXGF02884 Millettia auriculata Millettia auriculata Medicinal Plant
BXGF02898 Toxicodendron radicans Toxicodendron radicans Others
BXGF02947 Fragaria chiloensis Fragaria chiloensis Medicinal Plant
BXGF03052 Eclipta prostrata Eclipta prostrata Medicinal Plant
BXGF03502 Pteris glauca Pteris glauca Others
BXGF04559 Rhizomnium pseudopunctatum Rhizomnium pseudopunctatum Others
BXGF05157 Garcinia morella Garcinia morella Medicinal Plant
BXGF05605 Aglaomorpha coronans Aglaomorpha coronans Medicinal Plant
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