Coprismycin A
| Internal ID | 6342f483-4851-4272-83be-0f44d8daad86 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | (NE)-N-[(4-methoxy-3-methylsulfanyl-6-phenylpyridin-2-yl)methylidene]hydroxylamine |
| SMILES (Canonical) | COC1=CC(=NC(=C1SC)C=NO)C2=CC=CC=C2 |
| SMILES (Isomeric) | COC1=CC(=NC(=C1SC)/C=N/O)C2=CC=CC=C2 |
| InChI | InChI=1S/C14H14N2O2S/c1-18-13-8-11(10-6-4-3-5-7-10)16-12(9-15-17)14(13)19-2/h3-9,17H,1-2H3/b15-9+ |
| InChI Key | ZUUILEHAHVINQF-OQLLNIDSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H14N2O2S |
| Molecular Weight | 274.34 g/mol |
| Exact Mass | 274.07759887 g/mol |
| Topological Polar Surface Area (TPSA) | 80.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| RefChem:127922 |
| (NE)-N-((4-methoxy-3-methylsulfanyl-6-phenylpyridin-2-yl)methylidene)hydroxylamine |
| CHEMBL1834086 |
| SCHEMBL29885102 |
| CHEBI:197764 |
| (NE)-N-[(4-methoxy-3-methylsulanyl-6-phenylpyridin-2-yl)methylidene]hydroxylamine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | - | 0.6251 | 62.51% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8369 | 83.69% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9485 | 94.85% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8372 | 83.72% |
| P-glycoprotein substrate | - | 0.8659 | 86.59% |
| CYP3A4 substrate | - | 0.5542 | 55.42% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | + | 0.5307 | 53.07% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.7133 | 71.33% |
| CYP2D6 inhibition | - | 0.8484 | 84.84% |
| CYP1A2 inhibition | + | 0.6447 | 64.47% |
| CYP2C8 inhibition | + | 0.7689 | 76.89% |
| CYP inhibitory promiscuity | + | 0.8594 | 85.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.4668 | 46.68% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | + | 0.6004 | 60.04% |
| Skin irritation | - | 0.7673 | 76.73% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7159 | 71.59% |
| Micronuclear | + | 0.7674 | 76.74% |
| Hepatotoxicity | + | 0.5766 | 57.66% |
| skin sensitisation | - | 0.8182 | 81.82% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5902 | 59.02% |
| Acute Oral Toxicity (c) | III | 0.6370 | 63.70% |
| Estrogen receptor binding | + | 0.8813 | 88.13% |
| Androgen receptor binding | + | 0.7883 | 78.83% |
| Thyroid receptor binding | + | 0.8129 | 81.29% |
| Glucocorticoid receptor binding | + | 0.7810 | 78.10% |
| Aromatase binding | + | 0.9179 | 91.79% |
| PPAR gamma | + | 0.6944 | 69.44% |
| Honey bee toxicity | - | 0.7919 | 79.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7271 | 72.71% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.12% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.60% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.71% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.79% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.24% | 95.50% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 85.92% | 95.72% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.20% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.25% | 95.93% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.12% | 90.20% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.69% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.00% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.33% | 97.53% |
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 | 136099226 |
| LOTUS | LTS0027490 |
| wikiData | Q75055088 |