Showing entry for Celastrol


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0014048
Compound NameCelastrol
Structure
FormulaC29H38O4
InchiKeyKQJSQWZMSAGSHN-JJWQIEBTSA-N
SMILESO=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)O)C)C)C(=C1O)C
InchiInChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
Molecular Weight450.28
Pubchem Id122724
Chembl IdCHEMBL301982
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 205457
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 BXGT006943 Ubiquitin carboxyl-terminal hydrolase isozyme L1 reviewed Enzyme UCHL1 - 6800 - -
reviewed BXGT008113 Ubiquitin carboxyl-terminal hydrolase isozyme L3 reviewed Enzyme UCHL3 - 32100 - -
reviewed BXGT022295 Ubiquitin carboxyl-terminal hydrolase isozyme L5 reviewed Enzyme UCHL5 - 56600 - -
reviewed BXGT005139 Ubiquitin carboxyl-terminal hydrolase 2 reviewed Enzyme USP2 - 28700 - -
CHEMBL CHEMBL301982
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
P81908 BXGT011959 Cholinesterase reviewed - BCHE Inhibition '=' 1 %
Q00613 BXGT012540 Heat shock factor protein 1 reviewed Transcription factor HSF1 EC50 '=' 1100 nM
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Activity - - -
P0C6X7 BXGT007440 Replicase polyprotein 1ab reviewed - rep Ki '=' 4200 nM
P29350 BXGT009335 Tyrosine-protein phosphatase non-receptor type 6 reviewed - PTPN6 IC50 '=' 27800 nM
P35236 BXGT009802 Tyrosine-protein phosphatase non-receptor type 7 reviewed Enzyme PTPN7 IC50 '=' 75700 nM
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 IC50 '=' 13200 nM
P0C6X7 BXGT007440 Replicase polyprotein 1ab reviewed - rep IC50 '=' 10300 nM
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Inhibition - - -
P07900 BXGT006696 Heat shock protein HSP 90-alpha reviewed Chaperone HSP90AA1 Inhibition - - -
Q16543 BXGT013635 Hsp90 co-chaperone Cdc37 reviewed Enzyme modulator CDC37 Activity - - -
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR Inhibition - - -
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' 147 %
O42275 BXGT004559 Acetylcholinesterase reviewed - ache Inhibition '=' 22 %
Q00613 BXGT012540 Heat shock factor protein 1 reviewed Transcription factor HSF1 EC50 '=' 2600 nM
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' 90 %
P11500 BXGT007715 Heat shock protein HSP 90 (Fragments) reviewed - Activity - - -
Q9UGC6 BXGT023734 Regulator of G-protein signaling 17 reviewed Enzyme modulator RGS17 IC50 '=' 6000 nM
Q9UGC6 BXGT023734 Regulator of G-protein signaling 17 reviewed Enzyme modulator RGS17 Activity '=' 16233 Da
Q00613 BXGT012540 Heat shock factor protein 1 reviewed Transcription factor HSF1 Activity - - -
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Inhibition '=' 12 %
P07900 BXGT006696 Heat shock protein HSP 90-alpha reviewed Chaperone HSP90AA1 Inhibition '=' 12 %
O14746 BXGT004091 Telomerase reverse transcriptase reviewed Enzyme TERT IC50 '=' 780 nM
Q9UGC6 BXGT023734 Regulator of G-protein signaling 17 reviewed Enzyme modulator RGS17 IC50 '>' 100000 nM
Q06124 BXGT012856 Tyrosine-protein phosphatase non-receptor type 11 reviewed - PTPN11 IC50 '=' 3300 nM
Q9UGC6 BXGT023734 Regulator of G-protein signaling 17 reviewed Enzyme modulator RGS17 Inhibition - - -
E9QYP0 BXGT003194 L-ornithine N(5)-monooxygenase reviewed - sidA Kd '=' 1400 nM
Q9UGC6 BXGT023734 Regulator of G-protein signaling 17 reviewed Enzyme modulator RGS17 Activity - - -
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Kd - - -
P07900 BXGT006696 Heat shock protein HSP 90-alpha reviewed Chaperone HSP90AA1 Kd - - -
Q9UGC6 BXGT023734 Regulator of G-protein signaling 17 reviewed Enzyme modulator RGS17 IC50 '=' 10500 nM
E9QYP0 BXGT003194 L-ornithine N(5)-monooxygenase reviewed - sidA IC50 '=' 11000 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00181 Dandelion Taraxacum officinale Herbs and Spices
BXGF01074 Centella asiatica Centella asiatica Medicinal Plant
BXGF01667 Tripterygium wilfordii Tripterygium wilfordii Medicinal Plant
BXGF01668 Taraxacum platycarpum Taraxacum platycarpum Medicinal Plant
BXGF02152 Taraxacum borealisinense Taraxacum borealisinense Others
BXGF03630 Taraxacum coreanum Taraxacum coreanum Others
BXGF04310 Taraxacum mongolicum Taraxacum mongolicum Medicinal Plant
BXGF04327 Echinochloa crus-galli Echinochloa crus-galli Medicinal Plant
BXGF04449 Berberis lambertii Berberis lambertii Others
BXGF04461 Thunbergia grandiflora Thunbergia grandiflora Medicinal Plant
BXGF04465 Zanthoxylum syncarpum Zanthoxylum syncarpum Others
BXGF04635 Kokoona ochracea Kokoona ochracea Medicinal Plant
BXGF05630 Celastrus orbiculatus Celastrus orbiculatus 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