11-(4-Aminophenyl)-5,9-dihydroxy-4,6,8-trimethyl-11-oxoundec-2-enoic acid
| Internal ID | 8c396c5b-69a5-4901-80d6-19aee9d0dcf6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 11-(4-aminophenyl)-5,9-dihydroxy-4,6,8-trimethyl-11-oxoundec-2-enoic acid |
| SMILES (Canonical) | CC(CC(C)C(C(C)C=CC(=O)O)O)C(CC(=O)C1=CC=C(C=C1)N)O |
| SMILES (Isomeric) | CC(CC(C)C(C(C)C=CC(=O)O)O)C(CC(=O)C1=CC=C(C=C1)N)O |
| InChI | InChI=1S/C20H29NO5/c1-12(4-9-19(24)25)20(26)14(3)10-13(2)17(22)11-18(23)15-5-7-16(21)8-6-15/h4-9,12-14,17,20,22,26H,10-11,21H2,1-3H3,(H,24,25) |
| InChI Key | JELLOIMREUHSKD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H29NO5 |
| Molecular Weight | 363.40 g/mol |
| Exact Mass | 363.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9674 | 96.74% |
| Caco-2 | + | 0.5917 | 59.17% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4109 | 41.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8539 | 85.39% |
| P-glycoprotein inhibitior | - | 0.6855 | 68.55% |
| P-glycoprotein substrate | - | 0.5367 | 53.67% |
| CYP3A4 substrate | - | 0.6126 | 61.26% |
| CYP2C9 substrate | - | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | + | 0.6330 | 63.30% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.8547 | 85.47% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | - | 0.8235 | 82.35% |
| CYP2C8 inhibition | - | 0.7704 | 77.04% |
| CYP inhibitory promiscuity | - | 0.9617 | 96.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7055 | 70.55% |
| Carcinogenicity (trinary) | Non-required | 0.5715 | 57.15% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9553 | 95.53% |
| Skin irritation | - | 0.8431 | 84.31% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5220 | 52.20% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.8755 | 87.55% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7376 | 73.76% |
| Acute Oral Toxicity (c) | III | 0.6892 | 68.92% |
| Estrogen receptor binding | + | 0.7129 | 71.29% |
| Androgen receptor binding | + | 0.7168 | 71.68% |
| Thyroid receptor binding | + | 0.6130 | 61.30% |
| Glucocorticoid receptor binding | + | 0.6233 | 62.33% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6095 | 60.95% |
| Honey bee toxicity | - | 0.9292 | 92.92% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9790 | 97.90% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.09% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.26% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.10% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.20% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.41% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.11% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.92% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.33% | 93.56% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 86.05% | 95.48% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.39% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.09% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.23% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75290625 |
| LOTUS | LTS0016931 |
| wikiData | Q104169439 |