Phomotone
| Internal ID | 390b2576-f12a-412b-aa21-58eb1e51f9ce |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 3-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O5/c1-5-3-6(4-12)7-8(9(5)15-2)11(14)16-10(7)13/h3,10,12-13H,4H2,1-2H3 |
| InChI Key | CJGNVGGNKORTNX-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H12O5 |
| Molecular Weight | 224.21 g/mol |
| Exact Mass | 224.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | - | 0.5779 | 57.79% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7394 | 73.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9007 | 90.07% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9213 | 92.13% |
| P-glycoprotein inhibitior | - | 0.9267 | 92.67% |
| P-glycoprotein substrate | - | 0.9366 | 93.66% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.7168 | 71.68% |
| CYP2C9 inhibition | + | 0.6307 | 63.07% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | + | 0.6463 | 64.63% |
| CYP2C8 inhibition | - | 0.8879 | 88.79% |
| CYP inhibitory promiscuity | + | 0.7321 | 73.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6256 | 62.56% |
| Eye corrosion | - | 0.9707 | 97.07% |
| Eye irritation | + | 0.5353 | 53.53% |
| Skin irritation | - | 0.7682 | 76.82% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6833 | 68.33% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | - | 0.5215 | 52.15% |
| skin sensitisation | - | 0.7647 | 76.47% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7946 | 79.46% |
| Acute Oral Toxicity (c) | III | 0.4174 | 41.74% |
| Estrogen receptor binding | - | 0.6908 | 69.08% |
| Androgen receptor binding | - | 0.6495 | 64.95% |
| Thyroid receptor binding | - | 0.5943 | 59.43% |
| Glucocorticoid receptor binding | - | 0.6028 | 60.28% |
| Aromatase binding | - | 0.7895 | 78.95% |
| PPAR gamma | - | 0.6394 | 63.94% |
| Honey bee toxicity | - | 0.9274 | 92.74% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8330 | 83.30% |
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 | 96.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.16% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.85% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.78% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.21% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.73% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.66% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.52% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.39% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14636438 |
| LOTUS | LTS0020433 |
| wikiData | Q77281403 |