(18Z,21Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-18,21-dienenitrile
| Internal ID | a38291a8-57c2-401f-bc87-09064451fbeb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | (18Z,21Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-18,21-dienenitrile |
| SMILES (Canonical) | C1=C(NC(=C1)C=O)CCC=CCC=CCCCCCCCCCCCCCCCCC#N |
| SMILES (Isomeric) | C1=C(NC(=C1)C=O)CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC#N |
| InChI | InChI=1S/C29H46N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h11,13,17,19,24-25,27,31H,1-10,12,14-16,18,20-23H2/b13-11-,19-17- |
| InChI Key | QGDQDPSBJUBCRE-OHNCOSGTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H46N2O |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.361014095 g/mol |
| Topological Polar Surface Area (TPSA) | 56.70 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 9.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 22 |
| CHEMBL1081914 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7749 | 77.49% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4471 | 44.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7722 | 77.22% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8530 | 85.30% |
| P-glycoprotein inhibitior | + | 0.6294 | 62.94% |
| P-glycoprotein substrate | - | 0.8164 | 81.64% |
| CYP3A4 substrate | + | 0.5318 | 53.18% |
| CYP2C9 substrate | + | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8285 | 82.85% |
| CYP2C9 inhibition | - | 0.6472 | 64.72% |
| CYP2C19 inhibition | - | 0.5466 | 54.66% |
| CYP2D6 inhibition | - | 0.8759 | 87.59% |
| CYP1A2 inhibition | + | 0.5715 | 57.15% |
| CYP2C8 inhibition | - | 0.7102 | 71.02% |
| CYP inhibitory promiscuity | + | 0.6005 | 60.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6978 | 69.78% |
| Eye corrosion | - | 0.8009 | 80.09% |
| Eye irritation | - | 0.7501 | 75.01% |
| Skin irritation | - | 0.5659 | 56.59% |
| Skin corrosion | - | 0.8072 | 80.72% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8223 | 82.23% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5916 | 59.16% |
| skin sensitisation | - | 0.8109 | 81.09% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6410 | 64.10% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4900 | 49.00% |
| Acute Oral Toxicity (c) | III | 0.6706 | 67.06% |
| Estrogen receptor binding | + | 0.6622 | 66.22% |
| Androgen receptor binding | - | 0.7317 | 73.17% |
| Thyroid receptor binding | + | 0.5207 | 52.07% |
| Glucocorticoid receptor binding | - | 0.4943 | 49.43% |
| Aromatase binding | - | 0.5378 | 53.78% |
| PPAR gamma | + | 0.5236 | 52.36% |
| Honey bee toxicity | - | 0.8045 | 80.45% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.6123 | 61.23% |
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 | 93.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.27% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.71% | 97.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.43% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.64% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.63% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.17% | 86.92% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.79% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44604733 |
| LOTUS | LTS0256269 |
| wikiData | Q105219966 |