6-Methoxy-4-methyl-1,3-dihydroisobenzofuran-1,5,7-triol
| Internal ID | b9cfa802-00d6-4f41-9249-72df77666125 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans |
| IUPAC Name | 6-methoxy-4-methyl-1,3-dihydro-2-benzofuran-1,5,7-triol |
| SMILES (Canonical) | CC1=C2COC(C2=C(C(=C1O)OC)O)O |
| SMILES (Isomeric) | CC1=C2COC(C2=C(C(=C1O)OC)O)O |
| InChI | InChI=1S/C10H12O5/c1-4-5-3-15-10(13)6(5)8(12)9(14-2)7(4)11/h10-13H,3H2,1-2H3 |
| InChI Key | QIDVAQFKQKKYPJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12O5 |
| Molecular Weight | 212.20 g/mol |
| Exact Mass | 212.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 6-methoxy-4-methyl-1,3-dihydroisobenzofuran-1,5,7-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9295 | 92.95% |
| Caco-2 | - | 0.8049 | 80.49% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5371 | 53.71% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9310 | 93.10% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9089 | 90.89% |
| P-glycoprotein inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein substrate | - | 0.8980 | 89.80% |
| CYP3A4 substrate | - | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | + | 0.3508 | 35.08% |
| CYP3A4 inhibition | - | 0.7742 | 77.42% |
| CYP2C9 inhibition | - | 0.5556 | 55.56% |
| CYP2C19 inhibition | - | 0.6395 | 63.95% |
| CYP2D6 inhibition | - | 0.7979 | 79.79% |
| CYP1A2 inhibition | + | 0.6471 | 64.71% |
| CYP2C8 inhibition | - | 0.8309 | 83.09% |
| CYP inhibitory promiscuity | + | 0.5454 | 54.54% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5972 | 59.72% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | + | 0.8179 | 81.79% |
| Skin irritation | - | 0.7258 | 72.58% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6094 | 60.94% |
| Micronuclear | - | 0.5319 | 53.19% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7823 | 78.23% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7917 | 79.17% |
| Acute Oral Toxicity (c) | III | 0.5805 | 58.05% |
| Estrogen receptor binding | - | 0.7111 | 71.11% |
| Androgen receptor binding | - | 0.6875 | 68.75% |
| Thyroid receptor binding | - | 0.5988 | 59.88% |
| Glucocorticoid receptor binding | - | 0.6072 | 60.72% |
| Aromatase binding | - | 0.8985 | 89.85% |
| PPAR gamma | - | 0.6265 | 62.65% |
| Honey bee toxicity | - | 0.8898 | 88.98% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8758 | 87.58% |
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 | 95.77% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.38% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.31% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.94% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.30% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11820481 |
| LOTUS | LTS0115398 |
| wikiData | Q105221321 |