(7R,11S)-7,12-epoxysydonic acid
| Internal ID | c354f883-7819-4c59-a524-e13bc02e1692 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4-[(2R,6S)-2,6-dimethyloxepan-2-yl]-3-hydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O4/c1-10-4-3-7-15(2,19-9-10)12-6-5-11(14(17)18)8-13(12)16/h5-6,8,10,16H,3-4,7,9H2,1-2H3,(H,17,18)/t10-,15+/m0/s1 |
| InChI Key | ZOBROXLCZDPOMC-ZUZCIYMTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9634 | 96.34% |
| Caco-2 | + | 0.7008 | 70.08% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9149 | 91.49% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein inhibitior | - | 0.9606 | 96.06% |
| P-glycoprotein substrate | - | 0.8339 | 83.39% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.7496 | 74.96% |
| CYP2C9 inhibition | - | 0.7433 | 74.33% |
| CYP2C19 inhibition | - | 0.8025 | 80.25% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.5922 | 59.22% |
| CYP2C8 inhibition | + | 0.4791 | 47.91% |
| CYP inhibitory promiscuity | - | 0.9109 | 91.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6644 | 66.44% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.6943 | 69.43% |
| Skin irritation | - | 0.7120 | 71.20% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6588 | 65.88% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6093 | 60.93% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5863 | 58.63% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6991 | 69.91% |
| Acute Oral Toxicity (c) | III | 0.4379 | 43.79% |
| Estrogen receptor binding | + | 0.6770 | 67.70% |
| Androgen receptor binding | - | 0.4940 | 49.40% |
| Thyroid receptor binding | - | 0.5531 | 55.31% |
| Glucocorticoid receptor binding | - | 0.5997 | 59.97% |
| Aromatase binding | + | 0.6779 | 67.79% |
| PPAR gamma | + | 0.6127 | 61.27% |
| Honey bee toxicity | - | 0.9215 | 92.15% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.81% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.18% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.47% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.36% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.12% | 100.00% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 85.80% | 89.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.26% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.10% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.00% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.73% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.59% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.56% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.97% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.87% | 83.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.65% | 93.99% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.32% | 94.80% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.09% | 94.62% |
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 | 146684345 |
| LOTUS | LTS0159565 |
| wikiData | Q105380335 |