(2S)-2-ethyl-13-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene
| Internal ID | e68d6a32-0706-4cb0-aaf0-9c8369fc7af1 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins |
| IUPAC Name | (2S)-2-ethyl-13-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H33N3O/c1-3-18-11-8-6-4-5-7-9-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-10-14-26-21/h10,13-18,26-27H,3-9,11-12H2,1-2H3/b24-16-/t18-/m0/s1 |
| InChI Key | XEPVVPTUOMXJRW-WSLHGYQHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H33N3O |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.262362685 g/mol |
| Topological Polar Surface Area (TPSA) | 53.20 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S)-2-ethyl-13-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene](https://plantaedb.com/storage/docs/compounds/2023/11/04543800-85c0-11ee-b3fd-3119123b2e93.jpg "2D Structure of (2S)-2-ethyl-13-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.5206 | 52.06% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6014 | 60.14% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9818 | 98.18% |
| P-glycoprotein inhibitior | + | 0.8539 | 85.39% |
| P-glycoprotein substrate | + | 0.5825 | 58.25% |
| CYP3A4 substrate | + | 0.6251 | 62.51% |
| CYP2C9 substrate | - | 0.6190 | 61.90% |
| CYP2D6 substrate | - | 0.8187 | 81.87% |
| CYP3A4 inhibition | - | 0.7675 | 76.75% |
| CYP2C9 inhibition | - | 0.6982 | 69.82% |
| CYP2C19 inhibition | - | 0.5562 | 55.62% |
| CYP2D6 inhibition | - | 0.6521 | 65.21% |
| CYP1A2 inhibition | + | 0.6655 | 66.55% |
| CYP2C8 inhibition | + | 0.8751 | 87.51% |
| CYP inhibitory promiscuity | + | 0.8915 | 89.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6312 | 63.12% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9396 | 93.96% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.8971 | 89.71% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8886 | 88.86% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8213 | 82.13% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9219 | 92.19% |
| Acute Oral Toxicity (c) | III | 0.5736 | 57.36% |
| Estrogen receptor binding | + | 0.8832 | 88.32% |
| Androgen receptor binding | + | 0.5211 | 52.11% |
| Thyroid receptor binding | + | 0.7503 | 75.03% |
| Glucocorticoid receptor binding | + | 0.7910 | 79.10% |
| Aromatase binding | + | 0.6837 | 68.37% |
| PPAR gamma | + | 0.6404 | 64.04% |
| Honey bee toxicity | - | 0.8551 | 85.51% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9115 | 91.15% |
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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.96% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.46% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.37% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.05% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.02% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.94% | 99.18% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.92% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.67% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.35% | 92.88% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.79% | 93.40% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.52% | 80.96% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.19% | 85.49% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.48% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.65% | 95.93% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.51% | 97.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.25% | 85.14% |
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 | 136707797 |
| LOTUS | LTS0176946 |
| wikiData | Q105326521 |