7-(2-hydroxypropan-2-yl)-4,8-dimethoxy-7,8-dihydro-1H-furo[3,4-e][1]benzofuran-3-one
| Internal ID | 1fe89bf3-9205-48d3-b5bb-2fb83bd95d44 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 7-(2-hydroxypropan-2-yl)-4,8-dimethoxy-7,8-dihydro-1H-furo[3,4-e][1]benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O6/c1-15(2,17)13-12(19-4)10-7-6-20-14(16)11(7)8(18-3)5-9(10)21-13/h5,12-13,17H,6H2,1-4H3 |
| InChI Key | UIIAQUHMLCGWJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O6 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-(2-hydroxypropan-2-yl)-4,8-dimethoxy-7,8-dihydro-1H-furo[3,4-e][1]benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-2-hydroxypropan-2-yl-48-dimethoxy-78-dihydro-1h-furo34-e1benzofuran-3-one.jpg "2D Structure of 7-(2-hydroxypropan-2-yl)-4,8-dimethoxy-7,8-dihydro-1H-furo[3,4-e][1]benzofuran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | + | 0.6650 | 66.50% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7677 | 76.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9513 | 95.13% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8531 | 85.31% |
| P-glycoprotein inhibitior | - | 0.7201 | 72.01% |
| P-glycoprotein substrate | - | 0.7970 | 79.70% |
| CYP3A4 substrate | + | 0.5558 | 55.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | + | 0.5082 | 50.82% |
| CYP2C9 inhibition | - | 0.5862 | 58.62% |
| CYP2C19 inhibition | + | 0.5364 | 53.64% |
| CYP2D6 inhibition | - | 0.7998 | 79.98% |
| CYP1A2 inhibition | + | 0.5344 | 53.44% |
| CYP2C8 inhibition | - | 0.7697 | 76.97% |
| CYP inhibitory promiscuity | - | 0.7301 | 73.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4530 | 45.30% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.5703 | 57.03% |
| Skin irritation | - | 0.7737 | 77.37% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7316 | 73.16% |
| Micronuclear | + | 0.5655 | 56.55% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7172 | 71.72% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5571 | 55.71% |
| Acute Oral Toxicity (c) | III | 0.4963 | 49.63% |
| Estrogen receptor binding | + | 0.8001 | 80.01% |
| Androgen receptor binding | + | 0.5506 | 55.06% |
| Thyroid receptor binding | + | 0.5914 | 59.14% |
| Glucocorticoid receptor binding | + | 0.5604 | 56.04% |
| Aromatase binding | - | 0.5983 | 59.83% |
| PPAR gamma | + | 0.8484 | 84.84% |
| Honey bee toxicity | - | 0.8576 | 85.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.8806 | 88.06% |
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 | 95.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.09% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.89% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.52% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.21% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.35% | 97.25% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 88.17% | 98.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.11% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.04% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.72% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.39% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.95% | 96.95% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 83.31% | 96.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.28% | 92.62% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.11% | 93.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.62% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.29% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.26% | 99.17% |
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 | 162884254 |
| LOTUS | LTS0133640 |
| wikiData | Q105273387 |