S-[13-[2-hydroxy-6-(2-methylpyridin-4-yl)anilino]-13-oxotridecyl] ethanethioate
| Internal ID | bc0dd4fa-06df-40e8-b992-d99bd260feb7 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | S-[13-[2-hydroxy-6-(2-methylpyridin-4-yl)anilino]-13-oxotridecyl] ethanethioate |
| SMILES (Canonical) | CC1=NC=CC(=C1)C2=C(C(=CC=C2)O)NC(=O)CCCCCCCCCCCCSC(=O)C |
| SMILES (Isomeric) | CC1=NC=CC(=C1)C2=C(C(=CC=C2)O)NC(=O)CCCCCCCCCCCCSC(=O)C |
| InChI | InChI=1S/C27H38N2O3S/c1-21-20-23(17-18-28-21)24-14-13-15-25(31)27(24)29-26(32)16-11-9-7-5-3-4-6-8-10-12-19-33-22(2)30/h13-15,17-18,20,31H,3-12,16,19H2,1-2H3,(H,29,32) |
| InChI Key | RNLSRTJLNQETPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38N2O3S |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.26031425 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of S-[13-[2-hydroxy-6-(2-methylpyridin-4-yl)anilino]-13-oxotridecyl] ethanethioate](https://plantaedb.com/storage/docs/compounds/2023/11/s-13-2-hydroxy-6-2-methylpyridin-4-ylanilino-13-oxotridecyl-ethanethioate.jpg "2D Structure of S-[13-[2-hydroxy-6-(2-methylpyridin-4-yl)anilino]-13-oxotridecyl] ethanethioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9211 | 92.11% |
| Caco-2 | - | 0.8107 | 81.07% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8875 | 88.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9007 | 90.07% |
| P-glycoprotein inhibitior | + | 0.6906 | 69.06% |
| P-glycoprotein substrate | + | 0.6858 | 68.58% |
| CYP3A4 substrate | + | 0.6168 | 61.68% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8343 | 83.43% |
| CYP3A4 inhibition | + | 0.5245 | 52.45% |
| CYP2C9 inhibition | - | 0.7519 | 75.19% |
| CYP2C19 inhibition | - | 0.6019 | 60.19% |
| CYP2D6 inhibition | - | 0.9203 | 92.03% |
| CYP1A2 inhibition | - | 0.7728 | 77.28% |
| CYP2C8 inhibition | + | 0.8083 | 80.83% |
| CYP inhibitory promiscuity | - | 0.7776 | 77.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6577 | 65.77% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9585 | 95.85% |
| Skin irritation | - | 0.7960 | 79.60% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7571 | 75.71% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5585 | 55.85% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6879 | 68.79% |
| Acute Oral Toxicity (c) | III | 0.6718 | 67.18% |
| Estrogen receptor binding | + | 0.6416 | 64.16% |
| Androgen receptor binding | + | 0.5276 | 52.76% |
| Thyroid receptor binding | + | 0.5131 | 51.31% |
| Glucocorticoid receptor binding | + | 0.6924 | 69.24% |
| Aromatase binding | + | 0.7230 | 72.30% |
| PPAR gamma | + | 0.7163 | 71.63% |
| Honey bee toxicity | - | 0.9439 | 94.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9566 | 95.66% |
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 | 97.97% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.86% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.89% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.65% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.88% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.60% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.99% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.31% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.58% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.41% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.41% | 94.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.23% | 93.10% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.07% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.20% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.11% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.37% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.36% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.21% | 95.50% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 81.16% | 97.90% |
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compound!
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| PubChem | 10050416 |
| LOTUS | LTS0208508 |
| wikiData | Q105241535 |