3-[(E)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole
| Internal ID | 419065c2-f498-4084-b8ca-6d5dc8dbe212 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins |
| IUPAC Name | 3-[(E)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23N3O/c1-12-6-4-7-14-13(2)22-18(20(12)14)10-17-19(24-3)11-16(23-17)15-8-5-9-21-15/h5,8-12,22-23H,4,6-7H2,1-3H3/b16-15-,17-10+ |
| InChI Key | OCCNYGGVVVZDTB-HZYVTAJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H23N3O |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.184112366 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-[(E)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole](https://plantaedb.com/storage/docs/compounds/2023/11/a8a2e030-8623-11ee-806b-0fa93f8b0c21.jpg "2D Structure of 3-[(E)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.6672 | 66.72% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5655 | 56.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9214 | 92.14% |
| P-glycoprotein inhibitior | + | 0.6677 | 66.77% |
| P-glycoprotein substrate | - | 0.5450 | 54.50% |
| CYP3A4 substrate | + | 0.6236 | 62.36% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8130 | 81.30% |
| CYP3A4 inhibition | - | 0.6019 | 60.19% |
| CYP2C9 inhibition | - | 0.6115 | 61.15% |
| CYP2C19 inhibition | + | 0.5195 | 51.95% |
| CYP2D6 inhibition | - | 0.7015 | 70.15% |
| CYP1A2 inhibition | + | 0.7364 | 73.64% |
| CYP2C8 inhibition | + | 0.5959 | 59.59% |
| CYP inhibitory promiscuity | + | 0.9601 | 96.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5905 | 59.05% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.9010 | 90.10% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8719 | 87.19% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5949 | 59.49% |
| skin sensitisation | - | 0.8213 | 82.13% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9595 | 95.95% |
| Acute Oral Toxicity (c) | III | 0.5634 | 56.34% |
| Estrogen receptor binding | + | 0.6891 | 68.91% |
| Androgen receptor binding | - | 0.5529 | 55.29% |
| Thyroid receptor binding | + | 0.8132 | 81.32% |
| Glucocorticoid receptor binding | + | 0.6597 | 65.97% |
| Aromatase binding | + | 0.6096 | 60.96% |
| PPAR gamma | + | 0.6625 | 66.25% |
| Honey bee toxicity | - | 0.8598 | 85.98% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9503 | 95.03% |
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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.71% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.17% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.79% | 96.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.33% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.84% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.66% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.53% | 86.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.95% | 97.31% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.65% | 99.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.06% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.99% | 97.09% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 84.37% | 95.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.83% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.29% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.28% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.59% | 94.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.09% | 85.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6439795 |
| LOTUS | LTS0216988 |
| wikiData | Q105189300 |