4-[(3,4-Dihydroxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
| Internal ID | 625e770d-87bc-4d3f-9a69-8a1d25a4da9b |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 4-[(3,4-dihydroxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O7/c1-25-18-9-13(10-19(26-2)20(18)27-3)7-15-14(11-28-21(15)24)6-12-4-5-16(22)17(23)8-12/h4-5,8-10,14-15,22-23H,6-7,11H2,1-3H3 |
| InChI Key | CKKVZMACENBCGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O7 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4-[(3,4-Dihydroxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-34-dihydroxyphenylmethyl-3-345-trimethoxyphenylmethyloxolan-2-one.jpg "2D Structure of 4-[(3,4-Dihydroxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8305 | 83.05% |
| Caco-2 | + | 0.6082 | 60.82% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8928 | 89.28% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9485 | 94.85% |
| OATP1B3 inhibitior | + | 0.8822 | 88.22% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6460 | 64.60% |
| P-glycoprotein inhibitior | - | 0.4785 | 47.85% |
| P-glycoprotein substrate | - | 0.8136 | 81.36% |
| CYP3A4 substrate | + | 0.5490 | 54.90% |
| CYP2C9 substrate | - | 0.5908 | 59.08% |
| CYP2D6 substrate | - | 0.7561 | 75.61% |
| CYP3A4 inhibition | + | 0.6464 | 64.64% |
| CYP2C9 inhibition | + | 0.6906 | 69.06% |
| CYP2C19 inhibition | + | 0.7537 | 75.37% |
| CYP2D6 inhibition | - | 0.8588 | 85.88% |
| CYP1A2 inhibition | + | 0.7707 | 77.07% |
| CYP2C8 inhibition | + | 0.5379 | 53.79% |
| CYP inhibitory promiscuity | + | 0.7342 | 73.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6484 | 64.84% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.6949 | 69.49% |
| Skin irritation | - | 0.8584 | 85.84% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4568 | 45.68% |
| Micronuclear | + | 0.5433 | 54.33% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8606 | 86.06% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6596 | 65.96% |
| Acute Oral Toxicity (c) | III | 0.5726 | 57.26% |
| Estrogen receptor binding | + | 0.8890 | 88.90% |
| Androgen receptor binding | + | 0.7337 | 73.37% |
| Thyroid receptor binding | + | 0.6511 | 65.11% |
| Glucocorticoid receptor binding | + | 0.7635 | 76.35% |
| Aromatase binding | - | 0.5438 | 54.38% |
| PPAR gamma | + | 0.5828 | 58.28% |
| Honey bee toxicity | - | 0.7522 | 75.22% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 | 98.99% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.78% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.71% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.51% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.22% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.81% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.42% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.91% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.34% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.23% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.53% | 95.89% |
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 | 162874790 |
| LOTUS | LTS0106698 |
| wikiData | Q104962439 |