5-(2',3'-Epoxy-3',3'-dimethylpropoxy)-7-methoxy-6-methylphthalide
| Internal ID | 2df69f3d-4f2a-4e65-a1aa-43e1dc9cc4be |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 5-[(3,3-dimethyloxiran-2-yl)methoxy]-7-methoxy-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O5/c1-8-10(18-7-11-15(2,3)20-11)5-9-6-19-14(16)12(9)13(8)17-4/h5,11H,6-7H2,1-4H3 |
| InChI Key | IGRWJIGTYFRXTD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 57.30 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.8175 | 81.75% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6650 | 66.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9287 | 92.87% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5583 | 55.83% |
| P-glycoprotein inhibitior | - | 0.8065 | 80.65% |
| P-glycoprotein substrate | - | 0.6688 | 66.88% |
| CYP3A4 substrate | + | 0.5878 | 58.78% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.6751 | 67.51% |
| CYP2C9 inhibition | - | 0.6929 | 69.29% |
| CYP2C19 inhibition | + | 0.6267 | 62.67% |
| CYP2D6 inhibition | - | 0.8987 | 89.87% |
| CYP1A2 inhibition | - | 0.6080 | 60.80% |
| CYP2C8 inhibition | - | 0.7078 | 70.78% |
| CYP inhibitory promiscuity | - | 0.6660 | 66.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4698 | 46.98% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.4929 | 49.29% |
| Skin irritation | - | 0.8092 | 80.92% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7039 | 70.39% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.5739 | 57.39% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6089 | 60.89% |
| Acute Oral Toxicity (c) | III | 0.5271 | 52.71% |
| Estrogen receptor binding | + | 0.8375 | 83.75% |
| Androgen receptor binding | + | 0.5709 | 57.09% |
| Thyroid receptor binding | + | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | + | 0.6290 | 62.90% |
| Aromatase binding | + | 0.6466 | 64.66% |
| PPAR gamma | + | 0.7400 | 74.00% |
| Honey bee toxicity | - | 0.8850 | 88.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8930 | 89.30% |
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 | 95.56% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.63% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.05% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.64% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.39% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.41% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.10% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.05% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.70% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.63% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.95% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.70% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.52% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.36% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.16% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.04% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.35% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.08% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.83% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.56% | 94.75% |
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 | 139584501 |
| LOTUS | LTS0161971 |
| wikiData | Q77370488 |