12-[[1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino]-7,9-dimethyl-12-oxododeca-8,10-dienoic acid
| Internal ID | f4890041-1329-46fa-a064-382f18372208 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | 12-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-7,9-dimethyl-12-oxododeca-8,10-dienoic acid |
| SMILES (Canonical) | CC(CCCCCC(=O)O)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O |
| SMILES (Isomeric) | CC(CCCCCC(=O)O)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O |
| InChI | InChI=1S/C23H31NO6/c1-16(6-4-3-5-7-22(27)28)14-17(2)8-13-21(26)24-20(23(29)30)15-18-9-11-19(25)12-10-18/h8-14,16,20,25H,3-7,15H2,1-2H3,(H,24,26)(H,27,28)(H,29,30) |
| InChI Key | KUYFQMXHLKRNIU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31NO6 |
| Molecular Weight | 417.50 g/mol |
| Exact Mass | 417.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 12-[[1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino]-7,9-dimethyl-12-oxododeca-8,10-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/12-1-carboxy-2-4-hydroxyphenylethylamino-79-dimethyl-12-oxododeca-810-dienoic-acid.jpg "2D Structure of 12-[[1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino]-7,9-dimethyl-12-oxododeca-8,10-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9674 | 96.74% |
| Caco-2 | - | 0.8379 | 83.79% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8408 | 84.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.6461 | 64.61% |
| P-glycoprotein inhibitior | + | 0.5837 | 58.37% |
| P-glycoprotein substrate | + | 0.5320 | 53.20% |
| CYP3A4 substrate | + | 0.5853 | 58.53% |
| CYP2C9 substrate | - | 0.5894 | 58.94% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.6994 | 69.94% |
| CYP2C9 inhibition | - | 0.7770 | 77.70% |
| CYP2C19 inhibition | - | 0.6766 | 67.66% |
| CYP2D6 inhibition | - | 0.8123 | 81.23% |
| CYP1A2 inhibition | - | 0.8060 | 80.60% |
| CYP2C8 inhibition | - | 0.7128 | 71.28% |
| CYP inhibitory promiscuity | - | 0.8534 | 85.34% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.6519 | 65.19% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9661 | 96.61% |
| Skin irritation | - | 0.7970 | 79.70% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3946 | 39.46% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.7015 | 70.15% |
| skin sensitisation | - | 0.8601 | 86.01% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7816 | 78.16% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8195 | 81.95% |
| Acute Oral Toxicity (c) | III | 0.7018 | 70.18% |
| Estrogen receptor binding | + | 0.6730 | 67.30% |
| Androgen receptor binding | - | 0.5345 | 53.45% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7218 | 72.18% |
| Aromatase binding | + | 0.6095 | 60.95% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.9006 | 90.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 | 99.44% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.20% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.45% | 83.82% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.94% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.23% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.10% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.92% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.77% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.62% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.82% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.35% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.83% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.48% | 90.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.77% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.61% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.54% | 97.21% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.53% | 93.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.94% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.51% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.35% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.82% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162876860 |
| LOTUS | LTS0081441 |
| wikiData | Q104170619 |