4-[(4-Hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
| Internal ID | 15747ee0-de8c-451d-9f1d-d338c5ead1e0 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O8/c1-26-17-8-13(9-18(27-2)21(17)24)6-15-12-31-23(25)16(15)7-14-10-19(28-3)22(30-5)20(11-14)29-4/h8-11,15-16,24H,6-7,12H2,1-5H3 |
| InChI Key | GILRSQFSEAWGIA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28O8 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 4-[(4-Hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-4-hydroxy-35-dimethoxyphenylmethyl-3-345-trimethoxyphenylmethyloxolan-2-one.jpg "2D Structure of 4-[(4-Hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | + | 0.6306 | 63.06% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8879 | 88.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8707 | 87.07% |
| OATP1B3 inhibitior | + | 0.8855 | 88.55% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8011 | 80.11% |
| P-glycoprotein inhibitior | + | 0.7378 | 73.78% |
| P-glycoprotein substrate | - | 0.7539 | 75.39% |
| CYP3A4 substrate | + | 0.5438 | 54.38% |
| CYP2C9 substrate | - | 0.5898 | 58.98% |
| CYP2D6 substrate | - | 0.7380 | 73.80% |
| CYP3A4 inhibition | + | 0.6940 | 69.40% |
| CYP2C9 inhibition | + | 0.7910 | 79.10% |
| CYP2C19 inhibition | + | 0.8766 | 87.66% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | + | 0.8515 | 85.15% |
| CYP2C8 inhibition | + | 0.4661 | 46.61% |
| CYP inhibitory promiscuity | + | 0.8028 | 80.28% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6305 | 63.05% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.7862 | 78.62% |
| Skin irritation | - | 0.8688 | 86.88% |
| Skin corrosion | - | 0.9871 | 98.71% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6424 | 64.24% |
| Micronuclear | + | 0.5392 | 53.92% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8386 | 83.86% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7391 | 73.91% |
| Acute Oral Toxicity (c) | III | 0.5656 | 56.56% |
| Estrogen receptor binding | + | 0.9256 | 92.56% |
| Androgen receptor binding | + | 0.6109 | 61.09% |
| Thyroid receptor binding | + | 0.6890 | 68.90% |
| Glucocorticoid receptor binding | + | 0.7807 | 78.07% |
| Aromatase binding | + | 0.5795 | 57.95% |
| PPAR gamma | + | 0.6369 | 63.69% |
| Honey bee toxicity | - | 0.8201 | 82.01% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 | 98.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.33% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.02% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.31% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.62% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.30% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.57% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.01% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.54% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.32% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.51% | 94.73% |
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 | 13916148 |
| LOTUS | LTS0021567 |
| wikiData | Q105009094 |