Entonalactam A
| Internal ID | 2209244c-7cef-425b-8bba-faf58e2b651d |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 5-hydroxy-3-(2-hydroxy-3-methoxy-5-methylphenyl)-7-methoxy-2,3-dihydroisoindol-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H17NO5/c1-8-4-11(16(20)13(5-8)23-3)15-10-6-9(19)7-12(22-2)14(10)17(21)18-15/h4-7,15,19-20H,1-3H3,(H,18,21) |
| InChI Key | YGJCXQFOBXGSDS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H17NO5 |
| Molecular Weight | 315.32 g/mol |
| Exact Mass | 315.11067264 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | + | 0.7189 | 71.89% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5895 | 58.95% |
| OATP2B1 inhibitior | - | 0.7172 | 71.72% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6866 | 68.66% |
| P-glycoprotein inhibitior | - | 0.6221 | 62.21% |
| P-glycoprotein substrate | - | 0.7318 | 73.18% |
| CYP3A4 substrate | + | 0.5438 | 54.38% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | + | 0.6723 | 67.23% |
| CYP2C9 inhibition | - | 0.7519 | 75.19% |
| CYP2C19 inhibition | - | 0.7690 | 76.90% |
| CYP2D6 inhibition | - | 0.7637 | 76.37% |
| CYP1A2 inhibition | - | 0.6550 | 65.50% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.6211 | 62.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4766 | 47.66% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.8646 | 86.46% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6995 | 69.95% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9351 | 93.51% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6270 | 62.70% |
| Acute Oral Toxicity (c) | III | 0.5782 | 57.82% |
| Estrogen receptor binding | + | 0.8709 | 87.09% |
| Androgen receptor binding | + | 0.6575 | 65.75% |
| Thyroid receptor binding | + | 0.8607 | 86.07% |
| Glucocorticoid receptor binding | + | 0.7751 | 77.51% |
| Aromatase binding | + | 0.5704 | 57.04% |
| PPAR gamma | + | 0.7109 | 71.09% |
| Honey bee toxicity | - | 0.9269 | 92.69% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7254 | 72.54% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.69% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.78% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.88% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.05% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.65% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.16% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.95% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.37% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.00% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.75% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.68% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.01% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.98% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.48% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.10% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.96% | 95.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.81% | 93.03% |
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 | 122390607 |
| LOTUS | LTS0096199 |
| wikiData | Q104201677 |