Showing entry for 13-epi-sclareol


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0012496
Compound Name13-epi-sclareol
Structure
FormulaC20H36O2
InchiKeyXVULBTBTFGYVRC-GRLGQGAKSA-N
SMILESC=C[C@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C
InchiInChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1
IUPAC(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Molecular Weight308.27
Pubchem Id7093249
Chembl IdCHEMBL464176
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 CHEMBL464176
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
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 5 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 29092 nM
P84022 BXGT012027 Mothers against decapentaplegic homolog 3 reviewed Transcription factor SMAD3 Potency - 15848 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 39810 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 39810 nM
Q13148 BXGT013318 TAR DNA-binding protein 43 reviewed - TARDBP Potency - 14125 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 10000 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 33498 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 39810 nM
O95398 BXGT005378 Rap guanine nucleotide exchange factor 3 reviewed Enzyme modulator RAPGEF3 Potency - 112201 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 22387 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 22387 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 158 nM
P25779 BXGT009067 Cruzipain reviewed - Potency '=' 19952 nM
Q99700 BXGT019949 Ataxin-2 reviewed Nucleic acid binding ATXN2 Potency - 19952 nM
P37840 BXGT010015 Alpha-synuclein reviewed Transporter SNCA Potency - 19952 nM
P43220 BXGT010367 Glucagon-like peptide 1 receptor reviewed G-protein coupled receptor GLP1R Potency - 12589 nM
Q9UNA4 BXGT021785 DNA polymerase iota reviewed - POLI Potency - 89125 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01797 Maytenus laevis Maytenus laevis Human Edible Plant
BXGF02787 Melia azedarach Melia azedarach Medicinal Plant
BXGF02887 Corchorus depressus Corchorus depressus 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