Nfat-68
| Internal ID | c68128df-c2bb-4540-af93-e58533c7b4a7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Anilides > Acetanilides |
| IUPAC Name | methyl (2E,4E)-7-(3-acetamido-2,5-dihydroxyphenyl)-7-hydroxy-4,6-dimethylhepta-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H23NO6/c1-10(5-6-16(22)25-4)7-11(2)17(23)14-8-13(21)9-15(18(14)24)19-12(3)20/h5-9,11,17,21,23-24H,1-4H3,(H,19,20)/b6-5+,10-7+ |
| InChI Key | CEGIRERGELADRL-WEYXYWBQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C18H23NO6 |
| Molecular Weight | 349.40 g/mol |
| Exact Mass | 349.15253745 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| Methyl (2E,4E)-7-(3-acetamido-2,5-dihydroxyphenyl)-7-hydroxy-4,6-dimethylhepta-2,4-dienoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7712 | 77.12% |
| Caco-2 | - | 0.6473 | 64.73% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7307 | 73.07% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5147 | 51.47% |
| P-glycoprotein inhibitior | - | 0.7647 | 76.47% |
| P-glycoprotein substrate | - | 0.7120 | 71.20% |
| CYP3A4 substrate | + | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.9095 | 90.95% |
| CYP2C9 inhibition | - | 0.8854 | 88.54% |
| CYP2C19 inhibition | - | 0.9091 | 90.91% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.9102 | 91.02% |
| CYP2C8 inhibition | - | 0.7138 | 71.38% |
| CYP inhibitory promiscuity | - | 0.9235 | 92.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7450 | 74.50% |
| Carcinogenicity (trinary) | Non-required | 0.7010 | 70.10% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9482 | 94.82% |
| Skin irritation | - | 0.8564 | 85.64% |
| Skin corrosion | - | 0.9761 | 97.61% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4919 | 49.19% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5675 | 56.75% |
| skin sensitisation | - | 0.9007 | 90.07% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5951 | 59.51% |
| Acute Oral Toxicity (c) | III | 0.6827 | 68.27% |
| Estrogen receptor binding | - | 0.5289 | 52.89% |
| Androgen receptor binding | + | 0.6065 | 60.65% |
| Thyroid receptor binding | + | 0.5357 | 53.57% |
| Glucocorticoid receptor binding | + | 0.6902 | 69.02% |
| Aromatase binding | - | 0.5297 | 52.97% |
| PPAR gamma | + | 0.5545 | 55.45% |
| Honey bee toxicity | - | 0.8784 | 87.84% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9574 | 95.74% |
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 | 97.12% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.85% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.28% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.40% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.08% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.61% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.44% | 89.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.75% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.64% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.63% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.55% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.03% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.75% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.61% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.49% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.05% | 89.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.63% | 97.53% |
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 | 10066397 |
| LOTUS | LTS0152522 |
| wikiData | Q77371101 |