2,2'-Bipyrrole, 4-methoxy-5-((5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl)-
| Internal ID | 07dad9e6-da71-4675-940b-ae6f38beba17 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins |
| IUPAC Name | (2E)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21-22H,4-6,8H2,1-3H3/b19-12+ |
| InChI Key | SHUNBVWMKSXXOM-XDHOZWIPSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C20H25N3O |
| Molecular Weight | 323.40 g/mol |
| Exact Mass | 323.199762429 g/mol |
| Topological Polar Surface Area (TPSA) | 53.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| NSC47147 |
| 2,2'-BIPYRROLE, 4-METHOXY-5-((5-METHYL-4-PENTYL-2H-PYRROL-2-YLIDENE)METHYL)- |
| 591771-60-7 |
| MLS000736622 |
| UNII-OL369FU7CJ |
| BRN 4526727 |
| SZXDNGVQRDTJSD-FOWTUZBSSA-N |
| PRODIGIOSIN [MI] |
| 5-26-03-00352 (Beilstein Handbook Reference) |
| CHEMBL1996518 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.7556 | 75.56% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5160 | 51.60% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8538 | 85.38% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9105 | 91.05% |
| P-glycoprotein inhibitior | - | 0.4315 | 43.15% |
| P-glycoprotein substrate | + | 0.5773 | 57.73% |
| CYP3A4 substrate | + | 0.6103 | 61.03% |
| CYP2C9 substrate | + | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8133 | 81.33% |
| CYP3A4 inhibition | - | 0.7057 | 70.57% |
| CYP2C9 inhibition | - | 0.6347 | 63.47% |
| CYP2C19 inhibition | - | 0.5576 | 55.76% |
| CYP2D6 inhibition | - | 0.7465 | 74.65% |
| CYP1A2 inhibition | + | 0.6690 | 66.90% |
| CYP2C8 inhibition | + | 0.8419 | 84.19% |
| CYP inhibitory promiscuity | + | 0.9045 | 90.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5537 | 55.37% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.8505 | 85.05% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.8909 | 89.09% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8968 | 89.68% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8048 | 80.48% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6569 | 65.69% |
| Acute Oral Toxicity (c) | III | 0.5881 | 58.81% |
| Estrogen receptor binding | + | 0.8753 | 87.53% |
| Androgen receptor binding | + | 0.5632 | 56.32% |
| Thyroid receptor binding | + | 0.7673 | 76.73% |
| Glucocorticoid receptor binding | + | 0.8109 | 81.09% |
| Aromatase binding | + | 0.7196 | 71.96% |
| PPAR gamma | + | 0.6564 | 65.64% |
| Honey bee toxicity | - | 0.9018 | 90.18% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6750 | 67.50% |
| Fish aquatic toxicity | + | 0.9457 | 94.57% |
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 | 99.31% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.92% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.55% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.96% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.69% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.47% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.38% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.86% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.56% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.06% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.86% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.89% | 91.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.38% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.34% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.43% | 87.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.03% | 89.62% |
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 | 135408511 |
| LOTUS | LTS0210628 |
| wikiData | Q105253206 |