4-[(2S,3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
| Internal ID | 5329c5d1-a6b6-43af-a413-4d5884461d1a |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | 4-[(2S,3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2C(C(CO2)CC3=CC4=C(C=C3)OCO4)CO)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@@H](CO2)CC3=CC4=C(C=C3)OCO4)CO)O |
| InChI | InChI=1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3/t14-,15+,20-/m1/s1 |
| InChI Key | GRYMYKQGSSTJBA-QEEYODRMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[(2S,3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/07/a5e46410-251f-11ee-a7e2-a5b12c854564.jpg "2D Structure of 4-[(2S,3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9306 | 93.06% |
| Caco-2 | + | 0.5255 | 52.55% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7785 | 77.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7947 | 79.47% |
| P-glycoprotein inhibitior | - | 0.4373 | 43.73% |
| P-glycoprotein substrate | - | 0.8061 | 80.61% |
| CYP3A4 substrate | + | 0.5647 | 56.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3672 | 36.72% |
| CYP3A4 inhibition | + | 0.8535 | 85.35% |
| CYP2C9 inhibition | + | 0.7703 | 77.03% |
| CYP2C19 inhibition | + | 0.7805 | 78.05% |
| CYP2D6 inhibition | - | 0.5516 | 55.16% |
| CYP1A2 inhibition | - | 0.6216 | 62.16% |
| CYP2C8 inhibition | + | 0.5566 | 55.66% |
| CYP inhibitory promiscuity | + | 0.9275 | 92.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9408 | 94.08% |
| Carcinogenicity (trinary) | Non-required | 0.4391 | 43.91% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8875 | 88.75% |
| Skin irritation | - | 0.7872 | 78.72% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7312 | 73.12% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8264 | 82.64% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8054 | 80.54% |
| Acute Oral Toxicity (c) | III | 0.6092 | 60.92% |
| Estrogen receptor binding | + | 0.8297 | 82.97% |
| Androgen receptor binding | + | 0.7611 | 76.11% |
| Thyroid receptor binding | + | 0.6258 | 62.58% |
| Glucocorticoid receptor binding | + | 0.5796 | 57.96% |
| Aromatase binding | - | 0.5253 | 52.53% |
| PPAR gamma | + | 0.6474 | 64.74% |
| Honey bee toxicity | - | 0.8392 | 83.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9652 | 96.52% |
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 | 99.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.27% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.18% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.38% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.25% | 85.14% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 91.70% | 85.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.05% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.72% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.29% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.37% | 89.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 84.32% | 88.48% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.43% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.45% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.72% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.58% | 96.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.30% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.27% | 90.00% |
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