Showing entry for (E)-3-[(1R,4S,7R,7Ar)-1-Hydroxy-3,7-Dimethyl-2,4,5,6,7,7A-Hexahydro-1H-Inden-4-Yl]-2-Methylprop-2-Enoic Acid


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0022323
Compound Name(E)-3-[(1R,4S,7R,7Ar)-1-Hydroxy-3,7-Dimethyl-2,4,5,6,7,7A-Hexahydro-1H-Inden-4-Yl]-2-Methylprop-2-Enoic Acid
Structure
FormulaC15H22O3
InchiKeyXJNQXTISSHEQKD-UNXUOHHUSA-N
SMILESC[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(/C(=O)O)\C
InchiInChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1
IUPAC(E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Molecular Weight250.16
Pubchem Id6537505
Chembl IdCHEMBL1565922
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 CHEMBL1565922
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
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 Potency - 4 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Potency - 35481 nM
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR Potency - 2 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 39810 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF02444 Valeriana officinalis Valeriana officinalis 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