(3R,5R,9aR)-5-methyl-3-non-8-enyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
| Internal ID | df529d65-70d7-4f60-929f-e0c993f1ff7e |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | (3R,5R,9aR)-5-methyl-3-non-8-enyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H35N/c1-3-4-5-6-7-8-9-13-18-15-16-19-14-11-10-12-17(2)20(18)19/h3,17-19H,1,4-16H2,2H3/t17-,18-,19-/m1/s1 |
| InChI Key | NJYPILZTMPWERT-GUDVDZBRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H35N |
| Molecular Weight | 277.50 g/mol |
| Exact Mass | 277.276950121 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (3R,5R,9aR)-5-methyl-3-non-8-enyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine](https://plantaedb.com/storage/docs/compounds/2023/11/3r5r9ar-5-methyl-3-non-8-enyl-23567899a-octahydro-1h-pyrrolo12-aazepine.jpg "2D Structure of (3R,5R,9aR)-5-methyl-3-non-8-enyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7434 | 74.34% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5636 | 56.36% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9232 | 92.32% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7862 | 78.62% |
| P-glycoprotein inhibitior | - | 0.8968 | 89.68% |
| P-glycoprotein substrate | - | 0.6963 | 69.63% |
| CYP3A4 substrate | + | 0.5361 | 53.61% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.6635 | 66.35% |
| CYP3A4 inhibition | - | 0.9794 | 97.94% |
| CYP2C9 inhibition | - | 0.8068 | 80.68% |
| CYP2C19 inhibition | - | 0.6936 | 69.36% |
| CYP2D6 inhibition | - | 0.8587 | 85.87% |
| CYP1A2 inhibition | - | 0.7011 | 70.11% |
| CYP2C8 inhibition | - | 0.7562 | 75.62% |
| CYP inhibitory promiscuity | - | 0.7663 | 76.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5276 | 52.76% |
| Eye corrosion | - | 0.6534 | 65.34% |
| Eye irritation | + | 0.7266 | 72.66% |
| Skin irritation | + | 0.5064 | 50.64% |
| Skin corrosion | - | 0.5117 | 51.17% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5747 | 57.47% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5718 | 57.18% |
| skin sensitisation | - | 0.7465 | 74.65% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6660 | 66.60% |
| Acute Oral Toxicity (c) | III | 0.6371 | 63.71% |
| Estrogen receptor binding | + | 0.5333 | 53.33% |
| Androgen receptor binding | - | 0.8049 | 80.49% |
| Thyroid receptor binding | - | 0.5085 | 50.85% |
| Glucocorticoid receptor binding | + | 0.5760 | 57.60% |
| Aromatase binding | - | 0.7541 | 75.41% |
| PPAR gamma | - | 0.5556 | 55.56% |
| Honey bee toxicity | - | 0.8714 | 87.14% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9522 | 95.22% |
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 |
|---|---|---|---|---|
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 95.00% | 97.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.16% | 95.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.95% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.26% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.94% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.06% | 95.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.55% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.14% | 99.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.37% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.80% | 93.99% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 84.88% | 92.38% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 83.75% | 95.27% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.59% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.43% | 90.24% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.45% | 93.33% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.36% | 91.76% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.07% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.04% | 89.62% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 81.91% | 97.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.45% | 95.89% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.34% | 95.34% |
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.
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| There are no matching plants. |
| PubChem | 163010239 |
| LOTUS | LTS0038034 |
| wikiData | Q105180390 |