[(1R,2R,3R,4S,5S,7R,9S,10R,11R,13S)-2,4,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] benzoate
| Internal ID | 8f51dbda-0d23-43b7-a53a-13fb6af154f4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11R,13S)-2,4,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O6/c1-14-13-27(33-22(31)15-9-7-6-8-10-15)18(19(14)28)21(30)25(4)12-11-16-17(20(29)24(16,2)3)26(25,5)23(27)32/h6-10,14,16-21,28-30H,11-13H2,1-5H3/t14-,16-,17-,18+,19-,20+,21+,25-,26+,27+/m0/s1 |
| InChI Key | BQWBELRGLGGKOD-CASMLEBLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H36O6 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,5S,7R,9S,10R,11R,13S)-2,4,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/99af3f00-8799-11ee-befd-eb98dcd51c1f.jpg "2D Structure of [(1R,2R,3R,4S,5S,7R,9S,10R,11R,13S)-2,4,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.68% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.37% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.08% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.12% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.42% | 91.49% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.96% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.18% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.01% | 94.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.90% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.75% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.68% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.68% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.86% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.63% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.45% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.35% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Euphorbia micractina |
| PubChem | 145974890 |
| LOTUS | LTS0116140 |
| wikiData | Q104944606 |