(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-2,4-diol
| Internal ID | c35b5238-b75a-40d4-adf5-18a1e222bb5c |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | (2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-2,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O8/c1-26-16-7-12(3-5-14(16)22)9-19(24)11-28-20(25,18(19)10-21)13-4-6-15(23)17(8-13)27-2/h3-8,18,21-25H,9-11H2,1-2H3/t18-,19+,20-/m0/s1 |
| InChI Key | BCDMAKZFWCATFJ-ZCNNSNEGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O8 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-2,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5fddc3f0-8845-11ee-944d-013ced61eb7b.jpg "2D Structure of (2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-2,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7961 | 79.61% |
| Caco-2 | - | 0.5383 | 53.83% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7666 | 76.66% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4846 | 48.46% |
| P-glycoprotein inhibitior | - | 0.4906 | 49.06% |
| P-glycoprotein substrate | - | 0.5813 | 58.13% |
| CYP3A4 substrate | + | 0.5913 | 59.13% |
| CYP2C9 substrate | - | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.7782 | 77.82% |
| CYP3A4 inhibition | - | 0.7209 | 72.09% |
| CYP2C9 inhibition | - | 0.7135 | 71.35% |
| CYP2C19 inhibition | - | 0.7072 | 70.72% |
| CYP2D6 inhibition | - | 0.9124 | 91.24% |
| CYP1A2 inhibition | - | 0.7955 | 79.55% |
| CYP2C8 inhibition | + | 0.6749 | 67.49% |
| CYP inhibitory promiscuity | + | 0.5620 | 56.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5886 | 58.86% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.7974 | 79.74% |
| Skin irritation | - | 0.8345 | 83.45% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3637 | 36.37% |
| Micronuclear | + | 0.5074 | 50.74% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8655 | 86.55% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5881 | 58.81% |
| Acute Oral Toxicity (c) | III | 0.6114 | 61.14% |
| Estrogen receptor binding | + | 0.8643 | 86.43% |
| Androgen receptor binding | + | 0.7563 | 75.63% |
| Thyroid receptor binding | + | 0.7591 | 75.91% |
| Glucocorticoid receptor binding | + | 0.6542 | 65.42% |
| Aromatase binding | + | 0.7930 | 79.30% |
| PPAR gamma | + | 0.5656 | 56.56% |
| Honey bee toxicity | - | 0.8355 | 83.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9165 | 91.65% |
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 | 99.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.59% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.62% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.36% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.81% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.54% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.34% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.14% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.39% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.93% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.32% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162983008 |
| LOTUS | LTS0144674 |
| wikiData | Q104923228 |