3-(2,6-dimethoxyphenyl)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3H-2-benzofuran-1-one
| Internal ID | 9c1e351d-6b6a-4147-b729-61f97636c155 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 3-(2,6-dimethoxyphenyl)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | COC1=C(C(=CC=C1)OC)C2C3=C(C=C(C(=C3O)OC)CO)C(=O)O2 |
| SMILES (Isomeric) | COC1=C(C(=CC=C1)OC)C2C3=C(C=C(C(=C3O)OC)CO)C(=O)O2 |
| InChI | InChI=1S/C18H18O7/c1-22-11-5-4-6-12(23-2)14(11)17-13-10(18(21)25-17)7-9(8-19)16(24-3)15(13)20/h4-7,17,19-20H,8H2,1-3H3 |
| InChI Key | MNUUXJXTUTUKJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H18O7 |
| Molecular Weight | 346.30 g/mol |
| Exact Mass | 346.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9475 | 94.75% |
| Caco-2 | + | 0.7611 | 76.11% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7700 | 77.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8286 | 82.86% |
| OATP1B3 inhibitior | - | 0.2279 | 22.79% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6014 | 60.14% |
| P-glycoprotein inhibitior | - | 0.4761 | 47.61% |
| P-glycoprotein substrate | - | 0.7982 | 79.82% |
| CYP3A4 substrate | + | 0.6052 | 60.52% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8073 | 80.73% |
| CYP3A4 inhibition | - | 0.5420 | 54.20% |
| CYP2C9 inhibition | + | 0.8667 | 86.67% |
| CYP2C19 inhibition | + | 0.6316 | 63.16% |
| CYP2D6 inhibition | - | 0.9013 | 90.13% |
| CYP1A2 inhibition | + | 0.5499 | 54.99% |
| CYP2C8 inhibition | + | 0.4909 | 49.09% |
| CYP inhibitory promiscuity | + | 0.9003 | 90.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5322 | 53.22% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.5940 | 59.40% |
| Skin irritation | - | 0.8236 | 82.36% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4784 | 47.84% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8838 | 88.38% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6882 | 68.82% |
| Acute Oral Toxicity (c) | III | 0.4267 | 42.67% |
| Estrogen receptor binding | + | 0.7794 | 77.94% |
| Androgen receptor binding | + | 0.6312 | 63.12% |
| Thyroid receptor binding | + | 0.5765 | 57.65% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | + | 0.7798 | 77.98% |
| PPAR gamma | + | 0.6356 | 63.56% |
| Honey bee toxicity | - | 0.8901 | 89.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9557 | 95.57% |
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 | 98.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.61% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.69% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.07% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.44% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.10% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.30% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.83% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.86% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.23% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.79% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.51% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.32% | 99.15% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.14% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.47% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.28% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163046562 |
| LOTUS | LTS0258952 |
| wikiData | Q104171895 |