Showing entry for Guggulsterone


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0035101
Compound NameGuggulsterone
Structure
FormulaC21H28O2
InchiKeyWDXRGPWQVHZTQJ-OSJVMJFVSA-N
SMILESC/C=C/1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InchiInChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1
IUPAC(8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
Molecular Weight312.21
Pubchem Id6450278
Chembl IdCHEMBL410683
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 50118070
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 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 - 89400 - -
CHEMBL CHEMBL410683
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
P04054 BXGT006136 Phospholipase A2 reviewed Enzyme PLA2G1B Activity '=' 75 %
Q12809 BXGT013267 Potassium voltage-gated channel subfamily H member 2 reviewed Ion channel KCNH2 Potency - 35481 nM
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency - 44668 nM
P51449 BXGT010846 Nuclear receptor ROR-gamma reviewed Nuclear receptor RORC Potency - 33491 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 IC50 '=' 89360 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 IC50 '=' 12000 nM
Q03181 BXGT012701 Peroxisome proliferator-activated receptor delta reviewed Nuclear receptor PPARD Potency - 31622 nM
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR IC50 '=' 660 nM
P08235 BXGT006751 Mineralocorticoid receptor reviewed Nuclear receptor NR3C2 IC50 '=' 1880 nM
P19793 BXGT008515 Retinoic acid receptor RXR-alpha reviewed Nuclear receptor RXRA Potency - 35481 nM
O75469 BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 IC50 '=' 2 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 28183 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Activity '=' 3 %
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Activity '=' 166 %
O75469 BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 max activation '=' 26 %
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 IC50 '=' 100000 nM
P08235 BXGT006751 Mineralocorticoid receptor reviewed Nuclear receptor NR3C2 Ki '=' 37 nM
P06401 BXGT006436 Progesterone receptor reviewed Nuclear receptor PGR IC50 '=' 740 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Activity - - -
P19793 BXGT008515 Retinoic acid receptor RXR-alpha reviewed Nuclear receptor RXRA Potency - 39810 nM
O75469 BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 EC50 - - -
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Ki '>' 5000 nM
Q92731 BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 Ki '>' 5000 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 IC50 '=' 10000 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Potency - 14125 nM
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 IC50 '=' 6060 nM
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 28183 nM
Q03181 BXGT012701 Peroxisome proliferator-activated receptor delta reviewed Nuclear receptor PPARD Potency - 39810 nM
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR Potency - 44668 nM
P37231 BXGT009972 Peroxisome proliferator-activated receptor gamma reviewed Nuclear receptor PPARG Potency - 50118 nM
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 Ki '=' 252 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 IC50 '>' 5000 nM
Q92731 BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 IC50 '>' 5000 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Ki '>' 5000 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Inhibition '=' 39 %
P06401 BXGT006436 Progesterone receptor reviewed Nuclear receptor PGR Ki '=' 224 nM
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR Ki '=' 315 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Potency - 50118 nM
Q16637 BXGT013646 Survival motor neuron protein reviewed Epigenetic regulator SMN1 Potency '=' 15848 nM
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 Potency - 11220 nM
Q9R1A7 BXGT021413 Nuclear receptor subfamily 1 group I member 2 reviewed - Nr1i2 Potency - 50118 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Inhibition '=' 25 %
Q16665 BXGT013653 Hypoxia-inducible factor 1-alpha reviewed Transcription factor HIF1A Potency '=' 79432 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 2984 nM
P04054 BXGT006136 Phospholipase A2 reviewed Enzyme PLA2G1B Activity '=' 35 %
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 IC50 '=' 44900 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Inhibition - - -
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Potency - 39810 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 IC50 - - -
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 IC50 '=' 89400 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Activity - - -
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 13333 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF03678 Hedera rhombea Hedera rhombea Medicinal Plant
BXGF03797 Angylocalyx oligophyllus Angylocalyx oligophyllus Others
BXGF03822 Tricalysia okelensis Tricalysia okelensis Human Edible Plant
BXGF03885 Abutilon indicum Abutilon indicum 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