[6-[4-[[4-[(3,4-Dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 0c597d6c-4f8a-4d35-9784-df03288a790e |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | [6-[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O12/c1-15(30)38-14-24-25(31)26(32)27(33)29(41-24)40-21-8-6-17(12-23(21)37-4)10-19-18(13-39-28(19)34)9-16-5-7-20(35-2)22(11-16)36-3/h5-8,11-12,18-19,24-27,29,31-33H,9-10,13-14H2,1-4H3 |
| InChI Key | DUXDJPWVNHZEDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O12 |
| Molecular Weight | 576.60 g/mol |
| Exact Mass | 576.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [6-[4-[[4-[(3,4-Dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a6d809c0-80a1-11ee-b435-0f94e556d45c.jpg "2D Structure of [6-[4-[[4-[(3,4-Dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5891 | 58.91% |
| Caco-2 | - | 0.8089 | 80.89% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7777 | 77.77% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8784 | 87.84% |
| OATP1B3 inhibitior | + | 0.9202 | 92.02% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8259 | 82.59% |
| P-glycoprotein inhibitior | + | 0.7233 | 72.33% |
| P-glycoprotein substrate | - | 0.6379 | 63.79% |
| CYP3A4 substrate | + | 0.6290 | 62.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.8010 | 80.10% |
| CYP2C9 inhibition | - | 0.8296 | 82.96% |
| CYP2C19 inhibition | - | 0.7879 | 78.79% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.8223 | 82.23% |
| CYP2C8 inhibition | + | 0.5215 | 52.15% |
| CYP inhibitory promiscuity | - | 0.8029 | 80.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6814 | 68.14% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.8651 | 86.51% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8792 | 87.92% |
| Micronuclear | - | 0.5326 | 53.26% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7802 | 78.02% |
| Acute Oral Toxicity (c) | III | 0.6483 | 64.83% |
| Estrogen receptor binding | + | 0.7973 | 79.73% |
| Androgen receptor binding | + | 0.6181 | 61.81% |
| Thyroid receptor binding | + | 0.5358 | 53.58% |
| Glucocorticoid receptor binding | + | 0.7598 | 75.98% |
| Aromatase binding | - | 0.5373 | 53.73% |
| PPAR gamma | + | 0.6662 | 66.62% |
| Honey bee toxicity | - | 0.7954 | 79.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.97% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.97% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.82% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.19% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.02% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.39% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.91% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.46% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.62% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.43% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.43% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.04% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.83% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.53% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.48% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.45% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.36% | 96.95% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.34% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.08% | 95.56% |
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 | 162913050 |
| LOTUS | LTS0113909 |
| wikiData | Q104989579 |