Methyl 6-(4,6-dihydroxy-1-oxo-2,3-dihydroisoindol-5-yl)-4-methylhex-4-enoate
| Internal ID | a5e74fbb-0874-46a5-8e9a-5c8f47a56049 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | methyl 6-(4,6-dihydroxy-1-oxo-2,3-dihydroisoindol-5-yl)-4-methylhex-4-enoate |
| SMILES (Canonical) | CC(=CCC1=C(C=C2C(=C1O)CNC2=O)O)CCC(=O)OC |
| SMILES (Isomeric) | CC(=CCC1=C(C=C2C(=C1O)CNC2=O)O)CCC(=O)OC |
| InChI | InChI=1S/C16H19NO5/c1-9(4-6-14(19)22-2)3-5-10-13(18)7-11-12(15(10)20)8-17-16(11)21/h3,7,18,20H,4-6,8H2,1-2H3,(H,17,21) |
| InChI Key | GVBFMJNDFYWETC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19NO5 |
| Molecular Weight | 305.32 g/mol |
| Exact Mass | 305.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9673 | 96.73% |
| Caco-2 | + | 0.5242 | 52.42% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7801 | 78.01% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8701 | 87.01% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7839 | 78.39% |
| P-glycoprotein inhibitior | - | 0.8725 | 87.25% |
| P-glycoprotein substrate | - | 0.6071 | 60.71% |
| CYP3A4 substrate | + | 0.5373 | 53.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8588 | 85.88% |
| CYP2C9 inhibition | - | 0.8346 | 83.46% |
| CYP2C19 inhibition | - | 0.7681 | 76.81% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | + | 0.5516 | 55.16% |
| CYP2C8 inhibition | - | 0.6696 | 66.96% |
| CYP inhibitory promiscuity | - | 0.6962 | 69.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6463 | 64.63% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.7100 | 71.00% |
| Skin irritation | - | 0.7906 | 79.06% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5883 | 58.83% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8913 | 89.13% |
| Acute Oral Toxicity (c) | III | 0.5611 | 56.11% |
| Estrogen receptor binding | + | 0.5816 | 58.16% |
| Androgen receptor binding | - | 0.5703 | 57.03% |
| Thyroid receptor binding | - | 0.4935 | 49.35% |
| Glucocorticoid receptor binding | + | 0.6997 | 69.97% |
| Aromatase binding | + | 0.5456 | 54.56% |
| PPAR gamma | + | 0.8738 | 87.38% |
| Honey bee toxicity | - | 0.8734 | 87.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9635 | 96.35% |
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 | 99.63% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.40% | 95.64% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.61% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.08% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.87% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.49% | 85.30% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.38% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.85% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.82% | 91.07% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.21% | 98.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.72% | 99.17% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.52% | 80.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.15% | 98.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.13% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.73% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.36% | 95.56% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 82.87% | 81.58% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.27% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.76% | 89.00% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 81.72% | 83.65% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.57% | 91.79% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.07% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.72% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.37% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.17% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.09% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065554 |
| LOTUS | LTS0005192 |
| wikiData | Q104167513 |