5-(3',3'-Dimethylallyloxy)-7-hydroxy-6-methylphthalide
| Internal ID | f6ff15e1-32b1-430d-bd2e-904886b7f9f5 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 7-hydroxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O4/c1-8(2)4-5-17-11-6-10-7-18-14(16)12(10)13(15)9(11)3/h4,6,15H,5,7H2,1-3H3 |
| InChI Key | OBLRTUOESOIUPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.8773 | 87.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7759 | 77.59% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9128 | 91.28% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4862 | 48.62% |
| P-glycoprotein inhibitior | - | 0.8735 | 87.35% |
| P-glycoprotein substrate | - | 0.8620 | 86.20% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5744 | 57.44% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.7698 | 76.98% |
| CYP2C9 inhibition | + | 0.7601 | 76.01% |
| CYP2C19 inhibition | + | 0.8614 | 86.14% |
| CYP2D6 inhibition | - | 0.8322 | 83.22% |
| CYP1A2 inhibition | + | 0.9250 | 92.50% |
| CYP2C8 inhibition | - | 0.7639 | 76.39% |
| CYP inhibitory promiscuity | + | 0.8409 | 84.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5945 | 59.45% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | + | 0.6138 | 61.38% |
| Skin irritation | - | 0.7431 | 74.31% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6292 | 62.92% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.6127 | 61.27% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6355 | 63.55% |
| Acute Oral Toxicity (c) | III | 0.4503 | 45.03% |
| Estrogen receptor binding | + | 0.6153 | 61.53% |
| Androgen receptor binding | + | 0.5906 | 59.06% |
| Thyroid receptor binding | - | 0.5712 | 57.12% |
| Glucocorticoid receptor binding | + | 0.6090 | 60.90% |
| Aromatase binding | + | 0.8141 | 81.41% |
| PPAR gamma | + | 0.8189 | 81.89% |
| Honey bee toxicity | - | 0.9315 | 93.15% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 97.21% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.96% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.38% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.95% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.91% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.31% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.67% | 91.49% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 89.15% | 98.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.06% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.44% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.02% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.01% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.36% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129861953 |
| LOTUS | LTS0049282 |
| wikiData | Q75065228 |