Mariline C
| Internal ID | 6a17158c-e40a-4cd4-97a8-d9522d0649ee |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5-hydroxy-7-methoxy-3,6-dimethyl-2,3-dihydroisoindol-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H13NO3/c1-5-8(13)4-7-6(2)12-11(14)9(7)10(5)15-3/h4,6,13H,1-3H3,(H,12,14) |
| InChI Key | JUBMQTLADMVYAC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H13NO3 |
| Molecular Weight | 207.23 g/mol |
| Exact Mass | 207.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.6463 | 64.63% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7577 | 75.77% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8975 | 89.75% |
| OATP1B3 inhibitior | + | 0.9577 | 95.77% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9489 | 94.89% |
| P-glycoprotein inhibitior | - | 0.9459 | 94.59% |
| P-glycoprotein substrate | - | 0.8316 | 83.16% |
| CYP3A4 substrate | - | 0.5273 | 52.73% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.8469 | 84.69% |
| CYP2C9 inhibition | - | 0.9272 | 92.72% |
| CYP2C19 inhibition | - | 0.9011 | 90.11% |
| CYP2D6 inhibition | - | 0.8804 | 88.04% |
| CYP1A2 inhibition | + | 0.6162 | 61.62% |
| CYP2C8 inhibition | - | 0.7770 | 77.70% |
| CYP inhibitory promiscuity | - | 0.7959 | 79.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5400 | 54.00% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | + | 0.5322 | 53.22% |
| Skin irritation | - | 0.8616 | 86.16% |
| Skin corrosion | - | 0.9753 | 97.53% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7478 | 74.78% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6955 | 69.55% |
| skin sensitisation | - | 0.9370 | 93.70% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7578 | 75.78% |
| Acute Oral Toxicity (c) | III | 0.5784 | 57.84% |
| Estrogen receptor binding | - | 0.4902 | 49.02% |
| Androgen receptor binding | - | 0.6365 | 63.65% |
| Thyroid receptor binding | + | 0.5457 | 54.57% |
| Glucocorticoid receptor binding | - | 0.8137 | 81.37% |
| Aromatase binding | - | 0.7297 | 72.97% |
| PPAR gamma | - | 0.6573 | 65.73% |
| Honey bee toxicity | - | 0.9268 | 92.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.6209 | 62.09% |
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 | 96.69% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.19% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.69% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 90.27% | 91.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.49% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.34% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.93% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.84% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.38% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.28% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.61% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.28% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.06% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.00% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.73% | 95.64% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.57% | 91.07% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.23% | 95.56% |
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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| PubChem | 60166535 |
| LOTUS | LTS0190951 |
| wikiData | Q75057180 |