2-[(3-Methyl-9-oxodec-2-enoyl)amino]ethanesulfonic acid
| Internal ID | 3870d0d4-6c2e-4c25-995d-c87d0864fea4 |
| Taxonomy | Organic acids and derivatives > Organic sulfonic acids and derivatives > Organosulfonic acids and derivatives > Organosulfonic acids |
| IUPAC Name | 2-[(3-methyl-9-oxodec-2-enoyl)amino]ethanesulfonic acid |
| SMILES (Canonical) | CC(=CC(=O)NCCS(=O)(=O)O)CCCCCC(=O)C |
| SMILES (Isomeric) | CC(=CC(=O)NCCS(=O)(=O)O)CCCCCC(=O)C |
| InChI | InChI=1S/C13H23NO5S/c1-11(6-4-3-5-7-12(2)15)10-13(16)14-8-9-20(17,18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,17,18,19) |
| InChI Key | HNRYAWCNPZFIFM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H23NO5S |
| Molecular Weight | 305.39 g/mol |
| Exact Mass | 305.12969401 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[(3-Methyl-9-oxodec-2-enoyl)amino]ethanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-methyl-9-oxodec-2-enoylaminoethanesulfonic-acid.jpg "2D Structure of 2-[(3-Methyl-9-oxodec-2-enoyl)amino]ethanesulfonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7458 | 74.58% |
| Caco-2 | - | 0.5126 | 51.26% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4822 | 48.22% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9397 | 93.97% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.7872 | 78.72% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.8517 | 85.17% |
| P-glycoprotein inhibitior | - | 0.8940 | 89.40% |
| P-glycoprotein substrate | - | 0.6106 | 61.06% |
| CYP3A4 substrate | - | 0.5122 | 51.22% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.9652 | 96.52% |
| CYP2C9 inhibition | - | 0.7888 | 78.88% |
| CYP2C19 inhibition | - | 0.7501 | 75.01% |
| CYP2D6 inhibition | - | 0.8651 | 86.51% |
| CYP1A2 inhibition | - | 0.7840 | 78.40% |
| CYP2C8 inhibition | - | 0.9359 | 93.59% |
| CYP inhibitory promiscuity | - | 0.8974 | 89.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6551 | 65.51% |
| Eye corrosion | - | 0.9649 | 96.49% |
| Eye irritation | - | 0.8458 | 84.58% |
| Skin irritation | - | 0.7663 | 76.63% |
| Skin corrosion | - | 0.8938 | 89.38% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.8055 | 80.55% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8830 | 88.30% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6768 | 67.68% |
| Acute Oral Toxicity (c) | III | 0.5982 | 59.82% |
| Estrogen receptor binding | - | 0.7403 | 74.03% |
| Androgen receptor binding | - | 0.6503 | 65.03% |
| Thyroid receptor binding | + | 0.6330 | 63.30% |
| Glucocorticoid receptor binding | - | 0.5220 | 52.20% |
| Aromatase binding | - | 0.8642 | 86.42% |
| PPAR gamma | - | 0.5535 | 55.35% |
| Honey bee toxicity | - | 0.9070 | 90.70% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5024 | 50.24% |
| Fish aquatic toxicity | + | 0.8550 | 85.50% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.28% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 92.66% | 95.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.83% | 92.97% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.50% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.40% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.27% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.87% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.58% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.20% | 99.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.12% | 85.31% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.27% | 96.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.31% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.31% | 97.29% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.89% | 85.49% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.48% | 96.90% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.68% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.42% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162818922 |
| LOTUS | LTS0094340 |
| wikiData | Q105031031 |