Aminobenzoate C
| Internal ID | 9c58589b-b854-4279-9af6-fa42a020bab5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E,5S,6S)-6-[(4-acetamido-3-hydroxyphenyl)methyl]-5-hydroxyoct-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23NO5/c1-3-13(15(20)5-4-6-17(22)23)9-12-7-8-14(16(21)10-12)18-11(2)19/h4,6-8,10,13,15,20-21H,3,5,9H2,1-2H3,(H,18,19)(H,22,23)/b6-4+/t13-,15-/m0/s1 |
| InChI Key | PLAXVPYBGNWOPG-VZFYUFDISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H23NO5 |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8827 | 88.27% |
| Caco-2 | - | 0.7513 | 75.13% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7918 | 79.18% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6340 | 63.40% |
| P-glycoprotein inhibitior | - | 0.9061 | 90.61% |
| P-glycoprotein substrate | - | 0.6373 | 63.73% |
| CYP3A4 substrate | - | 0.5333 | 53.33% |
| CYP2C9 substrate | - | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.7545 | 75.45% |
| CYP2C9 inhibition | - | 0.7465 | 74.65% |
| CYP2C19 inhibition | - | 0.6815 | 68.15% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | - | 0.8159 | 81.59% |
| CYP2C8 inhibition | - | 0.6418 | 64.18% |
| CYP inhibitory promiscuity | - | 0.8999 | 89.99% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7618 | 76.18% |
| Carcinogenicity (trinary) | Non-required | 0.6901 | 69.01% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9712 | 97.12% |
| Skin irritation | - | 0.8164 | 81.64% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7242 | 72.42% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | - | 0.8349 | 83.49% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7536 | 75.36% |
| Acute Oral Toxicity (c) | III | 0.7330 | 73.30% |
| Estrogen receptor binding | - | 0.5164 | 51.64% |
| Androgen receptor binding | + | 0.7782 | 77.82% |
| Thyroid receptor binding | - | 0.5107 | 51.07% |
| Glucocorticoid receptor binding | + | 0.8204 | 82.04% |
| Aromatase binding | + | 0.5588 | 55.88% |
| PPAR gamma | + | 0.6539 | 65.39% |
| Honey bee toxicity | - | 0.9341 | 93.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 94.75% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.55% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.78% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.64% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.07% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.75% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.24% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.14% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.08% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.76% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.61% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.54% | 97.21% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.53% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.42% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.31% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.95% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.20% | 90.71% |
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 | 146683522 |
| LOTUS | LTS0090123 |
| wikiData | Q105210804 |