(3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione
| Internal ID | b8b200d8-8f65-4361-ac19-e5a93113815d |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-2-ones |
| IUPAC Name | (3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione |
| SMILES (Canonical) | CC1(C2CC(C(=C)C(C2(CC(C1Cl)Cl)C)CC(C3CC(=O)NC3=O)O)O)C |
| SMILES (Isomeric) | C[C@@]12C[C@H]([C@@H](C([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)(C)C)Cl)Cl |
| InChI | InChI=1S/C20H29Cl2NO4/c1-9-11(6-14(25)10-5-16(26)23-18(10)27)20(4)8-12(21)17(22)19(2,3)15(20)7-13(9)24/h10-15,17,24-25H,1,5-8H2,2-4H3,(H,23,26,27)/t10-,11+,12-,13+,14+,15+,17+,20+/m1/s1 |
| InChI Key | RXKVVHDLUDIYSP-HHJNVPGZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H29Cl2NO4 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 417.1473638 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/057a23c0-8715-11ee-a745-0382f3b38509.jpg "2D Structure of (3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.02% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.03% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.82% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.98% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.82% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.48% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.25% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.11% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.81% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.25% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.95% | 98.03% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.73% | 85.31% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.21% | 97.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.09% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.50% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.38% | 95.89% |
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.
| There are no matching plants. |
| PubChem | 163016914 |
| LOTUS | LTS0064986 |
| wikiData | Q105247104 |