(5-Hydroxy-6-methyl-7-oxo-2-prop-1-enyl-4,5-dihydro-1-benzofuran-6-yl) 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 67ca2cd5-347f-423d-86f5-511189834c58 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | (5-hydroxy-6-methyl-7-oxo-2-prop-1-enyl-4,5-dihydro-1-benzofuran-6-yl) 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC=CC1=CC2=C(O1)C(=O)C(C(C2)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O |
| SMILES (Isomeric) | CC=CC1=CC2=C(O1)C(=O)C(C(C2)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O |
| InChI | InChI=1S/C20H20O7/c1-4-5-13-7-11-8-15(23)20(3,18(24)17(11)26-13)27-19(25)16-10(2)6-12(21)9-14(16)22/h4-7,9,15,21-23H,8H2,1-3H3 |
| InChI Key | JOYCBRUDRSSQCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O7 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | - | 0.6257 | 62.57% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5391 | 53.91% |
| OATP2B1 inhibitior | - | 0.7172 | 71.72% |
| OATP1B1 inhibitior | + | 0.8569 | 85.69% |
| OATP1B3 inhibitior | + | 0.8698 | 86.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4785 | 47.85% |
| P-glycoprotein inhibitior | - | 0.7441 | 74.41% |
| P-glycoprotein substrate | - | 0.6151 | 61.51% |
| CYP3A4 substrate | + | 0.6711 | 67.11% |
| CYP2C9 substrate | + | 0.7858 | 78.58% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.7462 | 74.62% |
| CYP2C9 inhibition | - | 0.8580 | 85.80% |
| CYP2C19 inhibition | - | 0.9396 | 93.96% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.7390 | 73.90% |
| CYP2C8 inhibition | + | 0.5951 | 59.51% |
| CYP inhibitory promiscuity | - | 0.7129 | 71.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4151 | 41.51% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7132 | 71.32% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6832 | 68.32% |
| Micronuclear | + | 0.6259 | 62.59% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| skin sensitisation | - | 0.7862 | 78.62% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8361 | 83.61% |
| Acute Oral Toxicity (c) | III | 0.5065 | 50.65% |
| Estrogen receptor binding | + | 0.8082 | 80.82% |
| Androgen receptor binding | + | 0.6798 | 67.98% |
| Thyroid receptor binding | - | 0.5996 | 59.96% |
| Glucocorticoid receptor binding | + | 0.7544 | 75.44% |
| Aromatase binding | + | 0.5560 | 55.60% |
| PPAR gamma | + | 0.6764 | 67.64% |
| Honey bee toxicity | - | 0.7834 | 78.34% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 99.23% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.58% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.95% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.08% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.50% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.63% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.34% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.24% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.98% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.80% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.69% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.37% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 84.73% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.67% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.17% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.43% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.27% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.23% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.79% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163064033 |
| LOTUS | LTS0188666 |
| wikiData | Q104169744 |