(3R,5S,9aR)-5-methyl-3-non-8-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
| Internal ID | 7220c63e-0651-4752-ae47-c33781459d10 |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | (3R,5S,9aR)-5-methyl-3-non-8-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H33N/c1-3-4-5-6-7-8-9-13-18-15-16-19-14-11-10-12-17(2)20(18)19/h1,17-19H,4-16H2,2H3/t17-,18+,19+/m0/s1 |
| InChI Key | JBGQTVGTHWMPST-IPMKNSEASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H33N |
| Molecular Weight | 275.50 g/mol |
| Exact Mass | 275.261300057 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (3R,5S,9aR)-5-methyl-3-non-8-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine](https://plantaedb.com/storage/docs/compounds/2023/11/3r5s9ar-5-methyl-3-non-8-ynyl-23567899a-octahydro-1h-pyrrolo12-aazepine.jpg "2D Structure of (3R,5S,9aR)-5-methyl-3-non-8-ynyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine")
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.68% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.54% | 96.09% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 92.30% | 91.76% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.53% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.89% | 89.63% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.56% | 97.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.20% | 93.67% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 88.66% | 95.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.43% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.20% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.43% | 99.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.18% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.15% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.06% | 97.25% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.72% | 95.36% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.70% | 96.61% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.20% | 95.27% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.08% | 89.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.88% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.04% | 92.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.48% | 90.24% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.07% | 99.29% |
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 | 10516560 |
| LOTUS | LTS0194474 |
| wikiData | Q77373015 |