9-(4-Aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxo-non-2-enoic acid
| Internal ID | 9bb35916-bab8-46a1-81f1-305d51171234 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid |
| SMILES (Canonical) | CC(CC(C)C(CC(=O)C1=CC=C(C=C1)N)O)C=C(C)C(=O)O |
| SMILES (Isomeric) | CC(CC(C)C(CC(=O)C1=CC=C(C=C1)N)O)/C=C(\C)/C(=O)O |
| InChI | InChI=1S/C18H25NO4/c1-11(9-13(3)18(22)23)8-12(2)16(20)10-17(21)14-4-6-15(19)7-5-14/h4-7,9,11-12,16,20H,8,10,19H2,1-3H3,(H,22,23)/b13-9+ |
| InChI Key | ZFJQEOCQSGFKLB-UKTHLTGXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H25NO4 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| SCHEMBL17866859 |
| 9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxo-non-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | + | 0.5630 | 56.30% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.3957 | 39.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9198 | 91.98% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5425 | 54.25% |
| P-glycoprotein inhibitior | - | 0.7772 | 77.72% |
| P-glycoprotein substrate | - | 0.7006 | 70.06% |
| CYP3A4 substrate | - | 0.6124 | 61.24% |
| CYP2C9 substrate | - | 0.5603 | 56.03% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | + | 0.5260 | 52.60% |
| CYP2C9 inhibition | - | 0.8174 | 81.74% |
| CYP2C19 inhibition | - | 0.8189 | 81.89% |
| CYP2D6 inhibition | - | 0.8371 | 83.71% |
| CYP1A2 inhibition | - | 0.7928 | 79.28% |
| CYP2C8 inhibition | - | 0.8016 | 80.16% |
| CYP inhibitory promiscuity | - | 0.9297 | 92.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6955 | 69.55% |
| Carcinogenicity (trinary) | Non-required | 0.5580 | 55.80% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9813 | 98.13% |
| Skin irritation | - | 0.8168 | 81.68% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5866 | 58.66% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5961 | 59.61% |
| skin sensitisation | - | 0.8329 | 83.29% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5945 | 59.45% |
| Acute Oral Toxicity (c) | III | 0.6462 | 64.62% |
| Estrogen receptor binding | + | 0.6061 | 60.61% |
| Androgen receptor binding | + | 0.6906 | 69.06% |
| Thyroid receptor binding | - | 0.5746 | 57.46% |
| Glucocorticoid receptor binding | + | 0.6262 | 62.62% |
| Aromatase binding | - | 0.5648 | 56.48% |
| PPAR gamma | - | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.9388 | 93.88% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7305 | 73.05% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 94.15% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.62% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.86% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.70% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.36% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.85% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.40% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.90% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.35% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.78% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.50% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11529828 |
| LOTUS | LTS0031841 |
| wikiData | Q105374235 |