3-Hydroxy-7-methoxy-1,9-dimethyldibenzofuran-2-carboxylic acid
| Internal ID | e91ce82c-0b58-4f58-98b3-22df49245889 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans |
| IUPAC Name | 3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O5/c1-7-4-9(20-3)5-11-13(7)15-8(2)14(16(18)19)10(17)6-12(15)21-11/h4-6,17H,1-3H3,(H,18,19) |
| InChI Key | AASMWLDYWGXFHI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O5 |
| Molecular Weight | 286.28 g/mol |
| Exact Mass | 286.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | + | 0.8047 | 80.47% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6710 | 67.10% |
| OATP2B1 inhibitior | - | 0.7107 | 71.07% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | - | 0.2318 | 23.18% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8298 | 82.98% |
| P-glycoprotein inhibitior | - | 0.8232 | 82.32% |
| P-glycoprotein substrate | - | 0.9382 | 93.82% |
| CYP3A4 substrate | - | 0.5517 | 55.17% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.5271 | 52.71% |
| CYP2C9 inhibition | - | 0.5088 | 50.88% |
| CYP2C19 inhibition | - | 0.5600 | 56.00% |
| CYP2D6 inhibition | - | 0.8131 | 81.31% |
| CYP1A2 inhibition | + | 0.8407 | 84.07% |
| CYP2C8 inhibition | - | 0.5890 | 58.90% |
| CYP inhibitory promiscuity | + | 0.8081 | 80.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Danger | 0.3913 | 39.13% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | + | 0.5975 | 59.75% |
| Skin irritation | - | 0.7736 | 77.36% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4518 | 45.18% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.9108 | 91.08% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7018 | 70.18% |
| Acute Oral Toxicity (c) | II | 0.5015 | 50.15% |
| Estrogen receptor binding | + | 0.7661 | 76.61% |
| Androgen receptor binding | + | 0.6756 | 67.56% |
| Thyroid receptor binding | - | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | + | 0.6894 | 68.94% |
| Aromatase binding | + | 0.6805 | 68.05% |
| PPAR gamma | + | 0.8288 | 82.88% |
| Honey bee toxicity | - | 0.8864 | 88.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 | 96.03% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.16% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.29% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 91.05% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.97% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.72% | 94.42% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.82% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.91% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.32% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.27% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.89% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.09% | 89.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.75% | 97.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.64% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.39% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162912752 |
| LOTUS | LTS0197144 |
| wikiData | Q104908330 |