(2E,5E)-3-methoxy-5-pyrrol-2-ylidene-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole
| Internal ID | 906222f1-3e55-4ade-a531-281cb940df36 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins |
| IUPAC Name | (2E,5E)-3-methoxy-5-pyrrol-2-ylidene-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole |
| SMILES (Canonical) | CCCCCCCCCCCC1=CC=C(N1)C=C2C(=CC(=C3C=CC=N3)N2)OC |
| SMILES (Isomeric) | CCCCCCCCCCCC1=CC=C(N1)/C=C/2\C(=C/C(=C\3/C=CC=N3)/N2)OC |
| InChI | InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,27-28H,3-11,13H2,1-2H3/b23-22+,24-18+ |
| InChI Key | ISFCPXILUVJVOC-KNIMOKJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H35N3O |
| Molecular Weight | 393.60 g/mol |
| Exact Mass | 393.278012748 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (2E,5E)-3-methoxy-5-pyrrol-2-ylidene-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole](https://plantaedb.com/storage/docs/compounds/2023/11/2e5e-3-methoxy-5-pyrrol-2-ylidene-2-5-undecyl-1h-pyrrol-2-ylmethylidenepyrrole.jpg "2D Structure of (2E,5E)-3-methoxy-5-pyrrol-2-ylidene-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | - | 0.5839 | 58.39% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5436 | 54.36% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9920 | 99.20% |
| P-glycoprotein inhibitior | + | 0.7703 | 77.03% |
| P-glycoprotein substrate | + | 0.6277 | 62.77% |
| CYP3A4 substrate | + | 0.6073 | 60.73% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8187 | 81.87% |
| CYP3A4 inhibition | - | 0.7787 | 77.87% |
| CYP2C9 inhibition | - | 0.6983 | 69.83% |
| CYP2C19 inhibition | - | 0.5530 | 55.30% |
| CYP2D6 inhibition | - | 0.7112 | 71.12% |
| CYP1A2 inhibition | + | 0.5904 | 59.04% |
| CYP2C8 inhibition | + | 0.7814 | 78.14% |
| CYP inhibitory promiscuity | + | 0.8908 | 89.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6143 | 61.43% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.7469 | 74.69% |
| Skin corrosion | - | 0.8788 | 87.88% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9183 | 91.83% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5692 | 56.92% |
| skin sensitisation | - | 0.8119 | 81.19% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7827 | 78.27% |
| Acute Oral Toxicity (c) | III | 0.5859 | 58.59% |
| Estrogen receptor binding | + | 0.8420 | 84.20% |
| Androgen receptor binding | + | 0.5781 | 57.81% |
| Thyroid receptor binding | + | 0.7197 | 71.97% |
| Glucocorticoid receptor binding | + | 0.7144 | 71.44% |
| Aromatase binding | + | 0.7395 | 73.95% |
| PPAR gamma | + | 0.6721 | 67.21% |
| Honey bee toxicity | - | 0.9050 | 90.50% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6986 | 69.86% |
| Fish aquatic toxicity | + | 0.9576 | 95.76% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.25% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.60% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.14% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.37% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.17% | 87.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.70% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.83% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.75% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.66% | 96.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.34% | 92.68% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.58% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.57% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.90% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.19% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.15% | 98.59% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.08% | 86.92% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.21% | 91.81% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.15% | 95.00% |
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compound!
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| PubChem | 5464066 |
| LOTUS | LTS0170749 |
| wikiData | Q105119471 |