11-Methyl-13-azatricyclo[7.3.1.05,13]tridec-1-ene
| Internal ID | 9595b548-fcb2-4ff9-bce7-5742106e0492 |
| Taxonomy | Alkaloids and derivatives > 9b-azaphenalenes |
| IUPAC Name | 11-methyl-13-azatricyclo[7.3.1.05,13]tridec-1-ene |
| SMILES (Canonical) | CC1CC2CCCC3N2C(=CCC3)C1 |
| SMILES (Isomeric) | CC1CC2CCCC3N2C(=CCC3)C1 |
| InChI | InChI=1S/C13H21N/c1-10-8-12-6-2-4-11-5-3-7-13(9-10)14(11)12/h6,10-11,13H,2-5,7-9H2,1H3 |
| InChI Key | GKCAPZDBPLRKGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H21N |
| Molecular Weight | 191.31 g/mol |
| Exact Mass | 191.167399674 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 11-Methyl-13-azatricyclo[7.3.1.05,13]tridec-1-ene](https://plantaedb.com/storage/docs/compounds/2023/11/11-methyl-13-azatricyclo7310513tridec-1-ene.jpg "2D Structure of 11-Methyl-13-azatricyclo[7.3.1.05,13]tridec-1-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.9435 | 94.35% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Plasma membrane | 0.4931 | 49.31% |
| OATP2B1 inhibitior | - | 0.8477 | 84.77% |
| OATP1B1 inhibitior | + | 0.9435 | 94.35% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8113 | 81.13% |
| P-glycoprotein inhibitior | - | 0.9634 | 96.34% |
| P-glycoprotein substrate | - | 0.6499 | 64.99% |
| CYP3A4 substrate | - | 0.5642 | 56.42% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | + | 0.5702 | 57.02% |
| CYP3A4 inhibition | - | 0.8818 | 88.18% |
| CYP2C9 inhibition | - | 0.7161 | 71.61% |
| CYP2C19 inhibition | - | 0.5971 | 59.71% |
| CYP2D6 inhibition | - | 0.7699 | 76.99% |
| CYP1A2 inhibition | - | 0.6248 | 62.48% |
| CYP2C8 inhibition | - | 0.9112 | 91.12% |
| CYP inhibitory promiscuity | + | 0.6428 | 64.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5758 | 57.58% |
| Eye corrosion | - | 0.7461 | 74.61% |
| Eye irritation | + | 0.8412 | 84.12% |
| Skin irritation | - | 0.5279 | 52.79% |
| Skin corrosion | - | 0.4931 | 49.31% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4638 | 46.38% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6282 | 62.82% |
| skin sensitisation | - | 0.7177 | 71.77% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7265 | 72.65% |
| Estrogen receptor binding | - | 0.9359 | 93.59% |
| Androgen receptor binding | - | 0.5855 | 58.55% |
| Thyroid receptor binding | - | 0.7462 | 74.62% |
| Glucocorticoid receptor binding | - | 0.8309 | 83.09% |
| Aromatase binding | - | 0.7527 | 75.27% |
| PPAR gamma | - | 0.8929 | 89.29% |
| Honey bee toxicity | - | 0.9334 | 93.34% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8756 | 87.56% |
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 | 95.76% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.09% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.71% | 89.62% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.54% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.44% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.63% | 95.56% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.17% | 91.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101889124 |
| LOTUS | LTS0062619 |
| wikiData | Q105009758 |