4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
| Internal ID | d7879b10-baf3-400f-8764-4424065bfd57 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;2-(hydroxymethyl)-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O6.C7H14O5/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2;1-3-5(9)7(11)6(10)4(2-8)12-3/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3;3-11H,2H2,1H3 |
| InChI Key | BBULJOHFYQCRDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O11 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;2-(hydroxymethyl)-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/07/1fb2afe0-2548-11ee-a5f3-2d3179ee1223.jpg "2D Structure of 4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;2-(hydroxymethyl)-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7010 | 70.10% |
| Caco-2 | - | 0.5881 | 58.81% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7809 | 78.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8633 | 86.33% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7096 | 70.96% |
| P-glycoprotein inhibitior | + | 0.6291 | 62.91% |
| P-glycoprotein substrate | - | 0.5674 | 56.74% |
| CYP3A4 substrate | + | 0.5901 | 59.01% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8198 | 81.98% |
| CYP3A4 inhibition | - | 0.6180 | 61.80% |
| CYP2C9 inhibition | - | 0.8210 | 82.10% |
| CYP2C19 inhibition | - | 0.7566 | 75.66% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.8329 | 83.29% |
| CYP2C8 inhibition | + | 0.4502 | 45.02% |
| CYP inhibitory promiscuity | - | 0.6370 | 63.70% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6532 | 65.32% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9426 | 94.26% |
| Skin irritation | - | 0.8476 | 84.76% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7741 | 77.41% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6324 | 63.24% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7914 | 79.14% |
| Acute Oral Toxicity (c) | III | 0.6445 | 64.45% |
| Estrogen receptor binding | + | 0.8226 | 82.26% |
| Androgen receptor binding | + | 0.6301 | 63.01% |
| Thyroid receptor binding | + | 0.5735 | 57.35% |
| Glucocorticoid receptor binding | + | 0.6643 | 66.43% |
| Aromatase binding | - | 0.5178 | 51.78% |
| PPAR gamma | + | 0.6027 | 60.27% |
| Honey bee toxicity | - | 0.7912 | 79.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9143 | 91.43% |
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 | 98.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.22% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.72% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.61% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.90% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.68% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.64% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.23% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.58% | 89.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.72% | 90.20% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.48% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.38% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.31% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.87% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.45% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.81% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.72% | 96.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.37% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.64% | 95.89% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.58% | 97.50% |
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