[4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
| Internal ID | 079f7f48-ea85-4ea0-97dd-43da9b5a9108 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | [4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| SMILES (Canonical) | CC1CC(C2C(CCCC2(C1(CCC3=CCNC3=O)O)C)(C)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C2C(CCCC2(C1(CCC3=CCNC3=O)O)C)(C)C)OC(=O)C |
| InChI | InChI=1S/C22H35NO4/c1-14-13-17(27-15(2)24)18-20(3,4)9-6-10-21(18,5)22(14,26)11-7-16-8-12-23-19(16)25/h8,14,17-18,26H,6-7,9-13H2,1-5H3,(H,23,25) |
| InChI Key | LTVWDGPECBUWSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H35NO4 |
| Molecular Weight | 377.50 g/mol |
| Exact Mass | 377.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3b41cdc0-8677-11ee-afa9-4b1cdfcdd881.jpg "2D Structure of [4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.24% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.16% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.95% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.83% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.24% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.61% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.57% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.91% | 91.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.39% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.36% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.32% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.24% | 96.39% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.07% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.05% | 97.05% |
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.
| Vitex agnus-castus |
| PubChem | 73801540 |
| LOTUS | LTS0128052 |
| wikiData | Q105157212 |