5-[[(3R,4R,5S)-5-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole
| Internal ID | dd8b9c40-c38b-4cdc-9dc8-7c65512305e3 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans |
| IUPAC Name | 5-[[(3R,4R,5S)-5-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole |
| SMILES (Canonical) | CCOC1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC(=C(C(=C4)OC)OC)OC |
| SMILES (Isomeric) | CCO[C@@H]1[C@@H]([C@H](CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC(=C(C(=C4)OC)OC)OC |
| InChI | InChI=1S/C24H30O7/c1-5-28-24-18(9-16-11-21(25-2)23(27-4)22(12-16)26-3)17(13-29-24)8-15-6-7-19-20(10-15)31-14-30-19/h6-7,10-12,17-18,24H,5,8-9,13-14H2,1-4H3/t17-,18+,24-/m0/s1 |
| InChI Key | POCFXRQVXBCARH-RHGYRFJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 64.60 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 5-[[(3R,4R,5S)-5-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole](https://plantaedb.com/storage/docs/compounds/2023/11/5-3r4r5s-5-ethoxy-4-345-trimethoxyphenylmethyloxolan-3-ylmethyl-13-benzodioxole.jpg "2D Structure of 5-[[(3R,4R,5S)-5-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.8431 | 84.31% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6688 | 66.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9248 | 92.48% |
| OATP1B3 inhibitior | + | 0.9681 | 96.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9829 | 98.29% |
| P-glycoprotein inhibitior | + | 0.8661 | 86.61% |
| P-glycoprotein substrate | - | 0.6424 | 64.24% |
| CYP3A4 substrate | + | 0.6080 | 60.80% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | + | 0.3573 | 35.73% |
| CYP3A4 inhibition | + | 0.8754 | 87.54% |
| CYP2C9 inhibition | + | 0.8446 | 84.46% |
| CYP2C19 inhibition | + | 0.9413 | 94.13% |
| CYP2D6 inhibition | - | 0.5356 | 53.56% |
| CYP1A2 inhibition | + | 0.7033 | 70.33% |
| CYP2C8 inhibition | + | 0.6405 | 64.05% |
| CYP inhibitory promiscuity | + | 0.9403 | 94.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9008 | 90.08% |
| Carcinogenicity (trinary) | Non-required | 0.4440 | 44.40% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9183 | 91.83% |
| Skin irritation | - | 0.8441 | 84.41% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9389 | 93.89% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6216 | 62.16% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6659 | 66.59% |
| Acute Oral Toxicity (c) | III | 0.6289 | 62.89% |
| Estrogen receptor binding | + | 0.8032 | 80.32% |
| Androgen receptor binding | + | 0.6036 | 60.36% |
| Thyroid receptor binding | + | 0.7058 | 70.58% |
| Glucocorticoid receptor binding | + | 0.7953 | 79.53% |
| Aromatase binding | - | 0.5558 | 55.58% |
| PPAR gamma | + | 0.6304 | 63.04% |
| Honey bee toxicity | - | 0.7022 | 70.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.43% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.43% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.25% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.96% | 92.62% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 95.09% | 96.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.41% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.20% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.52% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.00% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.86% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.94% | 95.89% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.89% | 80.96% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.85% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.02% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.90% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.75% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.22% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.06% | 93.99% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.10% | 85.49% |
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 | 162997151 |
| LOTUS | LTS0230860 |
| wikiData | Q105212335 |