5-Hydroxy-7-methoxy-4,6-dimethyl-2-phenylisoindoline-1,3-dione
| Internal ID | e8f9c5fd-de22-42ff-bf6d-e65127872823 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones > Phthalimides |
| IUPAC Name | 6-hydroxy-4-methoxy-5,7-dimethyl-2-phenylisoindole-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H15NO4/c1-9-12-13(15(22-3)10(2)14(9)19)17(21)18(16(12)20)11-7-5-4-6-8-11/h4-8,19H,1-3H3 |
| InChI Key | VOJNMGQUFHZBPY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H15NO4 |
| Molecular Weight | 297.30 g/mol |
| Exact Mass | 297.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 6-hydroxy-4-methoxy-5,7-dimethyl-2-phenylisoindole-1,3-dione |
| RefChem:102840 |
| CHEBI:217699 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9563 | 95.63% |
| Caco-2 | + | 0.8037 | 80.37% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7375 | 73.75% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5496 | 54.96% |
| P-glycoprotein inhibitior | - | 0.6959 | 69.59% |
| P-glycoprotein substrate | - | 0.9734 | 97.34% |
| CYP3A4 substrate | - | 0.5248 | 52.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | - | 0.8369 | 83.69% |
| CYP2C9 inhibition | - | 0.8805 | 88.05% |
| CYP2C19 inhibition | - | 0.8187 | 81.87% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.8909 | 89.09% |
| CYP2C8 inhibition | + | 0.5050 | 50.50% |
| CYP inhibitory promiscuity | - | 0.8093 | 80.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.3711 | 37.11% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | + | 0.5349 | 53.49% |
| Skin irritation | - | 0.8479 | 84.79% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8207 | 82.07% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9436 | 94.36% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7967 | 79.67% |
| Acute Oral Toxicity (c) | III | 0.5879 | 58.79% |
| Estrogen receptor binding | + | 0.7189 | 71.89% |
| Androgen receptor binding | + | 0.5574 | 55.74% |
| Thyroid receptor binding | + | 0.6121 | 61.21% |
| Glucocorticoid receptor binding | + | 0.7818 | 78.18% |
| Aromatase binding | + | 0.6775 | 67.75% |
| PPAR gamma | + | 0.6305 | 63.05% |
| Honey bee toxicity | - | 0.9748 | 97.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9487 | 94.87% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.16% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.37% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.70% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.79% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.02% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146020924 |
| LOTUS | LTS0075980 |
| wikiData | Q105290208 |