F01-1358A
| Internal ID | e0c7465c-b430-4f3c-855b-a316751dcb22 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | (E)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyloct-6-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O6/c1-11(6-5-7-12(2)19(22)23)8-9-14-17(21)16-15(10-26-20(16)24)13(3)18(14)25-4/h8,12,21H,5-7,9-10H2,1-4H3,(H,22,23)/b11-8+ |
| InChI Key | QPRODDKTRBCFPV-DHZHZOJOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| F01-1358A |
| Compound NP-016190 |
| SCHEMBL4187939 |
| SCHEMBL4992877 |
| AKOS040738667 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.5389 | 53.89% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8622 | 86.22% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8999 | 89.99% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7981 | 79.81% |
| P-glycoprotein inhibitior | - | 0.7294 | 72.94% |
| P-glycoprotein substrate | - | 0.7507 | 75.07% |
| CYP3A4 substrate | + | 0.5908 | 59.08% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | + | 0.7702 | 77.02% |
| CYP2C9 inhibition | - | 0.6892 | 68.92% |
| CYP2C19 inhibition | - | 0.7176 | 71.76% |
| CYP2D6 inhibition | - | 0.8683 | 86.83% |
| CYP1A2 inhibition | + | 0.9504 | 95.04% |
| CYP2C8 inhibition | - | 0.6882 | 68.82% |
| CYP inhibitory promiscuity | + | 0.5336 | 53.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6684 | 66.84% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.6794 | 67.94% |
| Skin irritation | - | 0.8606 | 86.06% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4479 | 44.79% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8272 | 82.72% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9341 | 93.41% |
| Acute Oral Toxicity (c) | II | 0.6389 | 63.89% |
| Estrogen receptor binding | + | 0.7125 | 71.25% |
| Androgen receptor binding | + | 0.5878 | 58.78% |
| Thyroid receptor binding | + | 0.5279 | 52.79% |
| Glucocorticoid receptor binding | + | 0.7098 | 70.98% |
| Aromatase binding | + | 0.5994 | 59.94% |
| PPAR gamma | + | 0.7337 | 73.37% |
| Honey bee toxicity | - | 0.9082 | 90.82% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.96% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 98.72% | 98.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.34% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.09% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.15% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.46% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.08% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.93% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.82% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.24% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.98% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.36% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.33% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.64% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.58% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.10% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.03% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.48% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.31% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25103244 |
| LOTUS | LTS0159707 |
| wikiData | Q75062237 |