(7S)-2-ethyl-3-[(E)-prop-1-enyl]-11-azatricyclo[5.3.1.04,11]undeca-1,3,9-triene
| Internal ID | 2f1207b2-1066-4855-957d-af9b96c3f0ab |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | (7S)-2-ethyl-3-[(E)-prop-1-enyl]-11-azatricyclo[5.3.1.04,11]undeca-1,3,9-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19N/c1-3-6-13-12(4-2)14-8-5-7-11-9-10-15(13)16(11)14/h3,5-6,8,11H,4,7,9-10H2,1-2H3/b6-3+/t11-/m1/s1 |
| InChI Key | FLBBRRZFRKLKMF-ZXCPCRMDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19N |
| Molecular Weight | 213.32 g/mol |
| Exact Mass | 213.151749610 g/mol |
| Topological Polar Surface Area (TPSA) | 4.90 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (7S)-2-ethyl-3-[(E)-prop-1-enyl]-11-azatricyclo[5.3.1.04,11]undeca-1,3,9-triene](https://plantaedb.com/storage/docs/compounds/2023/11/7s-2-ethyl-3-e-prop-1-enyl-11-azatricyclo5310411undeca-139-triene.jpg "2D Structure of (7S)-2-ethyl-3-[(E)-prop-1-enyl]-11-azatricyclo[5.3.1.04,11]undeca-1,3,9-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.9540 | 95.40% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.3646 | 36.46% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8877 | 88.77% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5931 | 59.31% |
| BSEP inhibitior | - | 0.7282 | 72.82% |
| P-glycoprotein inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein substrate | - | 0.7058 | 70.58% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7192 | 71.92% |
| CYP3A4 inhibition | - | 0.7994 | 79.94% |
| CYP2C9 inhibition | - | 0.5698 | 56.98% |
| CYP2C19 inhibition | + | 0.7260 | 72.60% |
| CYP2D6 inhibition | - | 0.5807 | 58.07% |
| CYP1A2 inhibition | + | 0.7825 | 78.25% |
| CYP2C8 inhibition | - | 0.7408 | 74.08% |
| CYP inhibitory promiscuity | + | 0.8884 | 88.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6282 | 62.82% |
| Eye corrosion | - | 0.9459 | 94.59% |
| Eye irritation | - | 0.8803 | 88.03% |
| Skin irritation | - | 0.6136 | 61.36% |
| Skin corrosion | - | 0.8549 | 85.49% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7694 | 76.94% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7369 | 73.69% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6260 | 62.60% |
| Acute Oral Toxicity (c) | III | 0.5346 | 53.46% |
| Estrogen receptor binding | - | 0.7697 | 76.97% |
| Androgen receptor binding | - | 0.6216 | 62.16% |
| Thyroid receptor binding | - | 0.5061 | 50.61% |
| Glucocorticoid receptor binding | - | 0.8342 | 83.42% |
| Aromatase binding | - | 0.9163 | 91.63% |
| PPAR gamma | - | 0.7317 | 73.17% |
| Honey bee toxicity | - | 0.9280 | 92.80% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8873 | 88.73% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.37% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.18% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.98% | 93.99% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.32% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.85% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.74% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.77% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.41% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.40% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.23% | 95.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.12% | 90.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.03% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163194964 |
| LOTUS | LTS0261110 |
| wikiData | Q104996908 |