[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
| Internal ID | 7edbc50e-a414-436e-8b01-a0a35d99ba16 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O7/c1-13(23)26-11-17-16(7-14-3-5-18(24)20(8-14)25-2)10-27-22(17)15-4-6-19-21(9-15)29-12-28-19/h3-6,8-9,16-17,22,24H,7,10-12H2,1-2H3/t16-,17-,22+/m0/s1 |
| InChI Key | MJVCVFLQZLVCHG-PNLZDCPESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H24O7 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r4r-2-13-benzodioxol-5-yl-4-4-hydroxy-3-methoxyphenylmethyloxolan-3-ylmethyl-acetate.jpg "2D Structure of [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.5888 | 58.88% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8094 | 80.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9242 | 92.42% |
| P-glycoprotein inhibitior | + | 0.7680 | 76.80% |
| P-glycoprotein substrate | - | 0.7973 | 79.73% |
| CYP3A4 substrate | + | 0.6358 | 63.58% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8042 | 80.42% |
| CYP3A4 inhibition | + | 0.8808 | 88.08% |
| CYP2C9 inhibition | + | 0.8207 | 82.07% |
| CYP2C19 inhibition | + | 0.8787 | 87.87% |
| CYP2D6 inhibition | - | 0.6315 | 63.15% |
| CYP1A2 inhibition | - | 0.7598 | 75.98% |
| CYP2C8 inhibition | + | 0.6178 | 61.78% |
| CYP inhibitory promiscuity | + | 0.8075 | 80.75% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5463 | 54.63% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.8138 | 81.38% |
| Skin corrosion | - | 0.9676 | 96.76% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7813 | 78.13% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7281 | 72.81% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6942 | 69.42% |
| Acute Oral Toxicity (c) | III | 0.5778 | 57.78% |
| Estrogen receptor binding | + | 0.8840 | 88.40% |
| Androgen receptor binding | + | 0.7562 | 75.62% |
| Thyroid receptor binding | + | 0.6273 | 62.73% |
| Glucocorticoid receptor binding | + | 0.7996 | 79.96% |
| Aromatase binding | - | 0.5210 | 52.10% |
| PPAR gamma | + | 0.5496 | 54.96% |
| Honey bee toxicity | - | 0.8186 | 81.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5304 | 53.04% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 99.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.15% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.46% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.90% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.83% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.30% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.15% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.84% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.67% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.29% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.05% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.14% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.03% | 95.89% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.38% | 85.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.46% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.78% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.38% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 77050709 |
| LOTUS | LTS0210261 |
| wikiData | Q105165680 |