(5Z)-2-(1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole
| Internal ID | 03f0d7a6-478c-4e7e-a136-f3fdbaf0bd4a |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins |
| IUPAC Name | (5Z)-2-(1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole |
| SMILES (Canonical) | CCCCCCCCCCCC1=CC=C(N1)C=C2C=CC(=N2)C3=CC=CN3 |
| SMILES (Isomeric) | CCCCCCCCCCCC1=CC=C(N1)/C=C\2/C=CC(=N2)C3=CC=CN3 |
| InChI | InChI=1S/C24H33N3/c1-2-3-4-5-6-7-8-9-10-12-20-14-15-21(26-20)19-22-16-17-24(27-22)23-13-11-18-25-23/h11,13-19,25-26H,2-10,12H2,1H3/b22-19- |
| InChI Key | MTEMKDFDIADHNU-QOCHGBHMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H33N3 |
| Molecular Weight | 363.50 g/mol |
| Exact Mass | 363.267448065 g/mol |
| Topological Polar Surface Area (TPSA) | 43.90 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| SCHEMBL18196908 |
![2D Structure of (5Z)-2-(1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole](https://plantaedb.com/storage/docs/compounds/2023/11/5z-2-1h-pyrrol-2-yl-5-5-undecyl-1h-pyrrol-2-ylmethylidenepyrrole.jpg "2D Structure of (5Z)-2-(1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.6706 | 67.06% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4333 | 43.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9709 | 97.09% |
| P-glycoprotein inhibitior | + | 0.6518 | 65.18% |
| P-glycoprotein substrate | + | 0.6352 | 63.52% |
| CYP3A4 substrate | + | 0.5795 | 57.95% |
| CYP2C9 substrate | + | 0.6104 | 61.04% |
| CYP2D6 substrate | - | 0.8077 | 80.77% |
| CYP3A4 inhibition | - | 0.8650 | 86.50% |
| CYP2C9 inhibition | - | 0.6927 | 69.27% |
| CYP2C19 inhibition | - | 0.6455 | 64.55% |
| CYP2D6 inhibition | - | 0.7546 | 75.46% |
| CYP1A2 inhibition | - | 0.5102 | 51.02% |
| CYP2C8 inhibition | + | 0.6909 | 69.09% |
| CYP inhibitory promiscuity | + | 0.6317 | 63.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | - | 0.9697 | 96.97% |
| Eye irritation | - | 0.8773 | 87.73% |
| Skin irritation | - | 0.6792 | 67.92% |
| Skin corrosion | - | 0.7934 | 79.34% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9402 | 94.02% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6148 | 61.48% |
| skin sensitisation | - | 0.7888 | 78.88% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6936 | 69.36% |
| Acute Oral Toxicity (c) | III | 0.6768 | 67.68% |
| Estrogen receptor binding | + | 0.8984 | 89.84% |
| Androgen receptor binding | + | 0.6680 | 66.80% |
| Thyroid receptor binding | + | 0.7751 | 77.51% |
| Glucocorticoid receptor binding | + | 0.7160 | 71.60% |
| Aromatase binding | + | 0.8031 | 80.31% |
| PPAR gamma | + | 0.8209 | 82.09% |
| Honey bee toxicity | - | 0.9429 | 94.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7537 | 75.37% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 97.61% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.33% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.67% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.28% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.39% | 98.59% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.83% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.18% | 99.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.49% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.23% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.17% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.67% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.64% | 94.45% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.54% | 96.25% |
| CHEMBL240 | Q12809 | HERG | 80.49% | 89.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135476167 |
| LOTUS | LTS0219667 |
| wikiData | Q105171652 |