4,6-Dimethyl-5-hydroxy-7-methoxyphthalide
| Internal ID | 08c2a5f4-fcca-4dba-82a1-bf40a67a2576 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 5-hydroxy-7-methoxy-4,6-dimethyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C2COC(=O)C2=C(C(=C1O)C)OC |
| SMILES (Isomeric) | CC1=C2COC(=O)C2=C(C(=C1O)C)OC |
| InChI | InChI=1S/C11H12O4/c1-5-7-4-15-11(13)8(7)10(14-3)6(2)9(5)12/h12H,4H2,1-3H3 |
| InChI Key | HUNMGQCQRIXSBH-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| MEGxm0_000059 |
| 5-hydroxy-7-methoxy-4,6-dimethylphthalide |
| 5-hydroxy-7-methoxy-4,6-dimethyl-3H-2-benzofuran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.5604 | 56.04% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6636 | 66.36% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.9528 | 95.28% |
| OATP1B3 inhibitior | + | 0.9620 | 96.20% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9194 | 91.94% |
| P-glycoprotein inhibitior | - | 0.9275 | 92.75% |
| P-glycoprotein substrate | - | 0.9656 | 96.56% |
| CYP3A4 substrate | - | 0.5335 | 53.35% |
| CYP2C9 substrate | - | 0.5948 | 59.48% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.8420 | 84.20% |
| CYP2C9 inhibition | + | 0.5299 | 52.99% |
| CYP2C19 inhibition | - | 0.6025 | 60.25% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | + | 0.8060 | 80.60% |
| CYP2C8 inhibition | - | 0.9013 | 90.13% |
| CYP inhibitory promiscuity | - | 0.6129 | 61.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9636 | 96.36% |
| Eye irritation | + | 0.9696 | 96.96% |
| Skin irritation | - | 0.7322 | 73.22% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7935 | 79.35% |
| Micronuclear | - | 0.5626 | 56.26% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8411 | 84.11% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6247 | 62.47% |
| Acute Oral Toxicity (c) | II | 0.4304 | 43.04% |
| Estrogen receptor binding | - | 0.5721 | 57.21% |
| Androgen receptor binding | - | 0.5591 | 55.91% |
| Thyroid receptor binding | - | 0.7460 | 74.60% |
| Glucocorticoid receptor binding | - | 0.6807 | 68.07% |
| Aromatase binding | - | 0.7180 | 71.80% |
| PPAR gamma | - | 0.7113 | 71.13% |
| Honey bee toxicity | - | 0.9518 | 95.18% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9402 | 94.02% |
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 | 97.08% | 98.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.81% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.18% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.41% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.46% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.10% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.41% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14582206 |
| LOTUS | LTS0248794 |
| wikiData | Q105033935 |