5-Methoxy-1,3-dihydroisobenzofuran-4,7-diol
| Internal ID | 8e43b8c9-c6d0-40c5-95d9-559011031b26 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans |
| IUPAC Name | 5-methoxy-1,3-dihydro-2-benzofuran-4,7-diol |
| SMILES (Canonical) | COC1=C(C2=C(COC2)C(=C1)O)O |
| SMILES (Isomeric) | COC1=C(C2=C(COC2)C(=C1)O)O |
| InChI | InChI=1S/C9H10O4/c1-12-8-2-7(10)5-3-13-4-6(5)9(8)11/h2,10-11H,3-4H2,1H3 |
| InChI Key | YNGCZQDACMPEHC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 g/mol |
| Exact Mass | 182.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | + | 0.5251 | 52.51% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7148 | 71.48% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9344 | 93.44% |
| OATP1B3 inhibitior | + | 0.9762 | 97.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9238 | 92.38% |
| P-glycoprotein inhibitior | - | 0.9664 | 96.64% |
| P-glycoprotein substrate | - | 0.9236 | 92.36% |
| CYP3A4 substrate | - | 0.6094 | 60.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4596 | 45.96% |
| CYP3A4 inhibition | - | 0.7284 | 72.84% |
| CYP2C9 inhibition | + | 0.5817 | 58.17% |
| CYP2C19 inhibition | + | 0.6574 | 65.74% |
| CYP2D6 inhibition | - | 0.8353 | 83.53% |
| CYP1A2 inhibition | + | 0.7081 | 70.81% |
| CYP2C8 inhibition | - | 0.7744 | 77.44% |
| CYP inhibitory promiscuity | + | 0.5581 | 55.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4213 | 42.13% |
| Eye corrosion | - | 0.9731 | 97.31% |
| Eye irritation | + | 0.9528 | 95.28% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5800 | 58.00% |
| Micronuclear | + | 0.5181 | 51.81% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7418 | 74.18% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6035 | 60.35% |
| Acute Oral Toxicity (c) | III | 0.6282 | 62.82% |
| Estrogen receptor binding | - | 0.5601 | 56.01% |
| Androgen receptor binding | - | 0.4944 | 49.44% |
| Thyroid receptor binding | - | 0.7602 | 76.02% |
| Glucocorticoid receptor binding | - | 0.5995 | 59.95% |
| Aromatase binding | - | 0.8136 | 81.36% |
| PPAR gamma | - | 0.6125 | 61.25% |
| Honey bee toxicity | - | 0.9214 | 92.14% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5051 | 50.51% |
| Fish aquatic toxicity | + | 0.7328 | 73.28% |
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 | 98.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.76% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.93% | 94.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.85% | 98.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.17% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.57% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.16% | 92.62% |
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 | 140322214 |
| LOTUS | LTS0078528 |
| wikiData | Q105350915 |