Methyl 3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran-2-carboxylate
| Internal ID | e8502eaf-cff4-40ad-b2e4-cc40e07bf3df |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans |
| IUPAC Name | methyl 3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O5/c1-8-5-10(20-3)6-12-14(8)16-9(2)15(17(19)21-4)11(18)7-13(16)22-12/h5-7,18H,1-4H3 |
| InChI Key | FZXGYDDZQUQTJO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O5 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.8641 | 86.41% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6870 | 68.70% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7933 | 79.33% |
| P-glycoprotein inhibitior | - | 0.6542 | 65.42% |
| P-glycoprotein substrate | - | 0.8941 | 89.41% |
| CYP3A4 substrate | + | 0.5077 | 50.77% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.7089 | 70.89% |
| CYP2C9 inhibition | - | 0.6126 | 61.26% |
| CYP2C19 inhibition | - | 0.5667 | 56.67% |
| CYP2D6 inhibition | - | 0.9014 | 90.14% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | + | 0.5232 | 52.32% |
| CYP inhibitory promiscuity | + | 0.6146 | 61.46% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Danger | 0.3827 | 38.27% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | + | 0.6243 | 62.43% |
| Skin irritation | - | 0.7820 | 78.20% |
| Skin corrosion | - | 0.9897 | 98.97% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3898 | 38.98% |
| Micronuclear | + | 0.8159 | 81.59% |
| Hepatotoxicity | - | 0.5590 | 55.90% |
| skin sensitisation | - | 0.9261 | 92.61% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7868 | 78.68% |
| Acute Oral Toxicity (c) | II | 0.6616 | 66.16% |
| Estrogen receptor binding | + | 0.7764 | 77.64% |
| Androgen receptor binding | + | 0.6819 | 68.19% |
| Thyroid receptor binding | + | 0.5510 | 55.10% |
| Glucocorticoid receptor binding | + | 0.7664 | 76.64% |
| Aromatase binding | + | 0.7142 | 71.42% |
| PPAR gamma | + | 0.7244 | 72.44% |
| Honey bee toxicity | - | 0.8994 | 89.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 | 97.88% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.12% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.98% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.28% | 99.15% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.65% | 83.82% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.89% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.07% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.10% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.41% | 95.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.18% | 97.53% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.97% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.44% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.55% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.84% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 80.56% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.17% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.10% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.10% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162906205 |
| LOTUS | LTS0096554 |
| wikiData | Q105005229 |