2-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4,5-dimethoxyphenol
| Internal ID | 1356a087-1a87-42ae-b2ba-0137c0a270a4 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans |
| IUPAC Name | 2-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4,5-dimethoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O6/c1-12-13(2)22(15-10-19(26-5)20(27-6)11-16(15)23)28-21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21-23H,1-6H3/t12-,13+,21+,22-/m0/s1 |
| InChI Key | AGRZSSOUGCONJZ-BWOLOBBISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4,5-dimethoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/2-2s3r4s5r-5-34-dimethoxyphenyl-34-dimethyloxolan-2-yl-45-dimethoxyphenol.jpg "2D Structure of 2-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4,5-dimethoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | + | 0.7494 | 74.94% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8236 | 82.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6537 | 65.37% |
| P-glycoprotein inhibitior | + | 0.7702 | 77.02% |
| P-glycoprotein substrate | - | 0.8749 | 87.49% |
| CYP3A4 substrate | + | 0.5383 | 53.83% |
| CYP2C9 substrate | - | 0.7433 | 74.33% |
| CYP2D6 substrate | + | 0.3591 | 35.91% |
| CYP3A4 inhibition | - | 0.6110 | 61.10% |
| CYP2C9 inhibition | - | 0.7193 | 71.93% |
| CYP2C19 inhibition | + | 0.8287 | 82.87% |
| CYP2D6 inhibition | - | 0.8675 | 86.75% |
| CYP1A2 inhibition | + | 0.7316 | 73.16% |
| CYP2C8 inhibition | + | 0.4850 | 48.50% |
| CYP inhibitory promiscuity | + | 0.9290 | 92.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8608 | 86.08% |
| Carcinogenicity (trinary) | Danger | 0.4016 | 40.16% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8040 | 80.40% |
| Skin irritation | - | 0.8242 | 82.42% |
| Skin corrosion | - | 0.9773 | 97.73% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6800 | 68.00% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | - | 0.6822 | 68.22% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6292 | 62.92% |
| Acute Oral Toxicity (c) | III | 0.6091 | 60.91% |
| Estrogen receptor binding | + | 0.8537 | 85.37% |
| Androgen receptor binding | - | 0.5556 | 55.56% |
| Thyroid receptor binding | + | 0.7795 | 77.95% |
| Glucocorticoid receptor binding | + | 0.6901 | 69.01% |
| Aromatase binding | + | 0.6427 | 64.27% |
| PPAR gamma | + | 0.7173 | 71.73% |
| Honey bee toxicity | - | 0.9403 | 94.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9310 | 93.10% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.02% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.45% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.41% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.58% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.68% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.85% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.81% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.29% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.14% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.04% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.94% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.53% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.24% | 89.62% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.13% | 97.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162973602 |
| LOTUS | LTS0271384 |
| wikiData | Q104911996 |