8-[[1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3,5-dimethyl-8-oxoocta-4,6-dienoic acid
| Internal ID | 5696646e-6996-4de7-9f98-d998dfdcb137 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | 8-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3,5-dimethyl-8-oxoocta-4,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H23NO6/c1-12(9-13(2)10-18(23)24)3-8-17(22)20-16(19(25)26)11-14-4-6-15(21)7-5-14/h3-9,13,16,21H,10-11H2,1-2H3,(H,20,22)(H,23,24)(H,25,26) |
| InChI Key | QDUUNHXRESPFEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23NO6 |
| Molecular Weight | 361.40 g/mol |
| Exact Mass | 361.15253745 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 8-[[1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3,5-dimethyl-8-oxoocta-4,6-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8-1-carboxy-2-4-hydroxyphenylethylamino-35-dimethyl-8-oxoocta-46-dienoic-acid.jpg "2D Structure of 8-[[1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3,5-dimethyl-8-oxoocta-4,6-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | - | 0.7013 | 70.13% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7186 | 71.86% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6893 | 68.93% |
| P-glycoprotein inhibitior | - | 0.7277 | 72.77% |
| P-glycoprotein substrate | - | 0.6287 | 62.87% |
| CYP3A4 substrate | + | 0.5265 | 52.65% |
| CYP2C9 substrate | - | 0.5894 | 58.94% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.8922 | 89.22% |
| CYP2C9 inhibition | - | 0.6842 | 68.42% |
| CYP2C19 inhibition | - | 0.8572 | 85.72% |
| CYP2D6 inhibition | - | 0.8936 | 89.36% |
| CYP1A2 inhibition | - | 0.8863 | 88.63% |
| CYP2C8 inhibition | - | 0.7314 | 73.14% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8065 | 80.65% |
| Carcinogenicity (trinary) | Non-required | 0.6101 | 61.01% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | - | 0.8191 | 81.91% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5430 | 54.30% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6538 | 65.38% |
| skin sensitisation | - | 0.7954 | 79.54% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7646 | 76.46% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7097 | 70.97% |
| Acute Oral Toxicity (c) | III | 0.6477 | 64.77% |
| Estrogen receptor binding | + | 0.6573 | 65.73% |
| Androgen receptor binding | - | 0.5338 | 53.38% |
| Thyroid receptor binding | - | 0.5439 | 54.39% |
| Glucocorticoid receptor binding | + | 0.5620 | 56.20% |
| Aromatase binding | - | 0.6295 | 62.95% |
| PPAR gamma | + | 0.7132 | 71.32% |
| Honey bee toxicity | - | 0.8798 | 87.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8983 | 89.83% |
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 | 99.19% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.30% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.92% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.85% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.58% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.23% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.80% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.31% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.15% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.32% | 89.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.65% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.95% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.69% | 92.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.67% | 97.21% |
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 | 162951750 |
| LOTUS | LTS0249046 |
| wikiData | Q104195710 |