4-[(3,4-Dimethoxyphenyl)-hydroxymethyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
| Internal ID | 7c0124e9-127d-4531-b17d-ff7ddcef4744 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 4-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O7/c1-25-17-7-5-13(10-19(17)27-3)9-15-16(12-29-22(15)24)21(23)14-6-8-18(26-2)20(11-14)28-4/h5-8,10-11,15-16,21,23H,9,12H2,1-4H3 |
| InChI Key | MWTKKKPTALSSLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 69586-96-5 |
![2D Structure of 4-[(3,4-Dimethoxyphenyl)-hydroxymethyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-34-dimethoxyphenyl-hydroxymethyl-3-34-dimethoxyphenylmethyloxolan-2-one.jpg "2D Structure of 4-[(3,4-Dimethoxyphenyl)-hydroxymethyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9544 | 95.44% |
| Caco-2 | + | 0.5971 | 59.71% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8911 | 89.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9225 | 92.25% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9120 | 91.20% |
| P-glycoprotein inhibitior | + | 0.7588 | 75.88% |
| P-glycoprotein substrate | - | 0.5317 | 53.17% |
| CYP3A4 substrate | + | 0.5392 | 53.92% |
| CYP2C9 substrate | - | 0.5957 | 59.57% |
| CYP2D6 substrate | - | 0.7276 | 72.76% |
| CYP3A4 inhibition | + | 0.7749 | 77.49% |
| CYP2C9 inhibition | + | 0.8253 | 82.53% |
| CYP2C19 inhibition | + | 0.8742 | 87.42% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | + | 0.8315 | 83.15% |
| CYP2C8 inhibition | - | 0.6082 | 60.82% |
| CYP inhibitory promiscuity | + | 0.8102 | 81.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6348 | 63.48% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9267 | 92.67% |
| Skin irritation | - | 0.8555 | 85.55% |
| Skin corrosion | - | 0.9802 | 98.02% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7233 | 72.33% |
| Micronuclear | + | 0.5133 | 51.33% |
| Hepatotoxicity | - | 0.6320 | 63.20% |
| skin sensitisation | - | 0.8740 | 87.40% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8347 | 83.47% |
| Acute Oral Toxicity (c) | III | 0.5189 | 51.89% |
| Estrogen receptor binding | + | 0.8597 | 85.97% |
| Androgen receptor binding | + | 0.7089 | 70.89% |
| Thyroid receptor binding | + | 0.6960 | 69.60% |
| Glucocorticoid receptor binding | + | 0.7895 | 78.95% |
| Aromatase binding | - | 0.5680 | 56.80% |
| PPAR gamma | + | 0.6099 | 60.99% |
| Honey bee toxicity | - | 0.8390 | 83.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.64% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.18% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.36% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.86% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.75% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.96% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.94% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.91% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.37% | 90.20% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.36% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.18% | 96.76% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.14% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.09% | 89.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.47% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.41% | 97.09% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.10% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.08% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.47% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.31% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.18% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73235276 |
| LOTUS | LTS0041283 |
| wikiData | Q105173797 |