2-Ethyl-3-propyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,9-triene
| Internal ID | 75608553-e5de-4472-a6c1-5fa6f15fd0f4 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | 2-ethyl-3-propyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,9-triene |
| SMILES (Canonical) | CCCC1=C2CCC3N2C(=C1CC)C=CC3 |
| SMILES (Isomeric) | CCCC1=C2CCC3N2C(=C1CC)C=CC3 |
| InChI | InChI=1S/C15H21N/c1-3-6-13-12(4-2)14-8-5-7-11-9-10-15(13)16(11)14/h5,8,11H,3-4,6-7,9-10H2,1-2H3 |
| InChI Key | AZUQOWDYEGHNQU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21N |
| Molecular Weight | 215.33 g/mol |
| Exact Mass | 215.167399674 g/mol |
| Topological Polar Surface Area (TPSA) | 4.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-Ethyl-3-propyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,9-triene](https://plantaedb.com/storage/docs/compounds/2023/11/2-ethyl-3-propyl-11-azatricyclo5310411undeca-139-triene.jpg "2D Structure of 2-Ethyl-3-propyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,9-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.9455 | 94.55% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.5288 | 52.88% |
| OATP2B1 inhibitior | - | 0.8458 | 84.58% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.6773 | 67.73% |
| P-glycoprotein inhibitior | - | 0.9086 | 90.86% |
| P-glycoprotein substrate | - | 0.6370 | 63.70% |
| CYP3A4 substrate | + | 0.5101 | 51.01% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7192 | 71.92% |
| CYP3A4 inhibition | - | 0.8608 | 86.08% |
| CYP2C9 inhibition | - | 0.5808 | 58.08% |
| CYP2C19 inhibition | + | 0.7084 | 70.84% |
| CYP2D6 inhibition | - | 0.6024 | 60.24% |
| CYP1A2 inhibition | + | 0.7618 | 76.18% |
| CYP2C8 inhibition | - | 0.8042 | 80.42% |
| CYP inhibitory promiscuity | + | 0.8489 | 84.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6332 | 63.32% |
| Eye corrosion | - | 0.9567 | 95.67% |
| Eye irritation | - | 0.7886 | 78.86% |
| Skin irritation | - | 0.6324 | 63.24% |
| Skin corrosion | - | 0.8150 | 81.50% |
| Ames mutagenesis | - | 0.7478 | 74.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7166 | 71.66% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7393 | 73.93% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5754 | 57.54% |
| Estrogen receptor binding | - | 0.7879 | 78.79% |
| Androgen receptor binding | - | 0.6212 | 62.12% |
| Thyroid receptor binding | - | 0.5316 | 53.16% |
| Glucocorticoid receptor binding | - | 0.7652 | 76.52% |
| Aromatase binding | - | 0.9048 | 90.48% |
| PPAR gamma | - | 0.6966 | 69.66% |
| Honey bee toxicity | - | 0.9604 | 96.04% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9561 | 95.61% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.35% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.84% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.22% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.74% | 93.67% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.24% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.01% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.00% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.68% | 90.24% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.80% | 96.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.68% | 89.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.03% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.07% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10703904 |
| LOTUS | LTS0129293 |
| wikiData | Q104921933 |