4-Hydroxy-6-methoxy-5-methyl-1(3H)-isobenzofuranone
| Internal ID | ca620b2d-425f-4221-bd67-89b321738ad1 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 4-hydroxy-6-methoxy-5-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C(C=C2C(=C1O)COC2=O)OC |
| SMILES (Isomeric) | CC1=C(C=C2C(=C1O)COC2=O)OC |
| InChI | InChI=1S/C10H10O4/c1-5-8(13-2)3-6-7(9(5)11)4-14-10(6)12/h3,11H,4H2,1-2H3 |
| InChI Key | NUAKROUEBAHTAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| SCHEMBL24210588 |
| 4-hydroxy-6-methoxy-5-methyl-3H-isobenzofuran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.5983 | 59.83% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7334 | 73.34% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9389 | 93.89% |
| OATP1B3 inhibitior | + | 0.9631 | 96.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8434 | 84.34% |
| P-glycoprotein inhibitior | - | 0.9492 | 94.92% |
| P-glycoprotein substrate | - | 0.9321 | 93.21% |
| CYP3A4 substrate | - | 0.5214 | 52.14% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8286 | 82.86% |
| CYP3A4 inhibition | - | 0.7633 | 76.33% |
| CYP2C9 inhibition | + | 0.5667 | 56.67% |
| CYP2C19 inhibition | - | 0.5578 | 55.78% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | + | 0.7828 | 78.28% |
| CYP2C8 inhibition | - | 0.8334 | 83.34% |
| CYP inhibitory promiscuity | - | 0.6293 | 62.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9040 | 90.40% |
| Carcinogenicity (trinary) | Non-required | 0.5965 | 59.65% |
| Eye corrosion | - | 0.9461 | 94.61% |
| Eye irritation | + | 0.8767 | 87.67% |
| Skin irritation | - | 0.7428 | 74.28% |
| Skin corrosion | - | 0.9697 | 96.97% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8078 | 80.78% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7357 | 73.57% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7022 | 70.22% |
| Acute Oral Toxicity (c) | III | 0.3929 | 39.29% |
| Estrogen receptor binding | - | 0.5460 | 54.60% |
| Androgen receptor binding | - | 0.5712 | 57.12% |
| Thyroid receptor binding | - | 0.7585 | 75.85% |
| Glucocorticoid receptor binding | - | 0.5602 | 56.02% |
| Aromatase binding | - | 0.7147 | 71.47% |
| PPAR gamma | - | 0.7459 | 74.59% |
| Honey bee toxicity | - | 0.9288 | 92.88% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8971 | 89.71% |
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 |
|---|---|---|---|---|
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 96.66% | 98.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.04% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.23% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.44% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.92% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.83% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.54% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.94% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.42% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.10% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.07% | 96.21% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.19% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.88% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85993205 |
| LOTUS | LTS0035850 |
| wikiData | Q105185790 |