5-[(2R,3R)-2,3-dimethoxy-4-(3,4,5-trimethoxyphenyl)butyl]-1,3-benzodioxole
| Internal ID | 290564bf-8bdb-404a-9da8-2628ddf468e5 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 5-[(2R,3R)-2,3-dimethoxy-4-(3,4,5-trimethoxyphenyl)butyl]-1,3-benzodioxole |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)CC(C(CC2=CC3=C(C=C2)OCO3)OC)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)C[C@H]([C@@H](CC2=CC3=C(C=C2)OCO3)OC)OC |
| InChI | InChI=1S/C22H28O7/c1-23-17(8-14-6-7-16-19(9-14)29-13-28-16)18(24-2)10-15-11-20(25-3)22(27-5)21(12-15)26-4/h6-7,9,11-12,17-18H,8,10,13H2,1-5H3/t17-,18-/m1/s1 |
| InChI Key | XMSJNVGMZPFBFU-QZTJIDSGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 64.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-[(2R,3R)-2,3-dimethoxy-4-(3,4,5-trimethoxyphenyl)butyl]-1,3-benzodioxole](https://plantaedb.com/storage/docs/compounds/2023/11/5-2r3r-23-dimethoxy-4-345-trimethoxyphenylbutyl-13-benzodioxole.jpg "2D Structure of 5-[(2R,3R)-2,3-dimethoxy-4-(3,4,5-trimethoxyphenyl)butyl]-1,3-benzodioxole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.8834 | 88.34% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6262 | 62.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9453 | 94.53% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9236 | 92.36% |
| P-glycoprotein inhibitior | + | 0.8689 | 86.89% |
| P-glycoprotein substrate | - | 0.8598 | 85.98% |
| CYP3A4 substrate | - | 0.5173 | 51.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4372 | 43.72% |
| CYP3A4 inhibition | + | 0.8065 | 80.65% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.7247 | 72.47% |
| CYP2D6 inhibition | - | 0.6312 | 63.12% |
| CYP1A2 inhibition | + | 0.5456 | 54.56% |
| CYP2C8 inhibition | - | 0.6024 | 60.24% |
| CYP inhibitory promiscuity | + | 0.8669 | 86.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9508 | 95.08% |
| Carcinogenicity (trinary) | Non-required | 0.4522 | 45.22% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8653 | 86.53% |
| Skin irritation | - | 0.8123 | 81.23% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8618 | 86.18% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7063 | 70.63% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6661 | 66.61% |
| Acute Oral Toxicity (c) | III | 0.5954 | 59.54% |
| Estrogen receptor binding | + | 0.8407 | 84.07% |
| Androgen receptor binding | + | 0.5354 | 53.54% |
| Thyroid receptor binding | + | 0.6888 | 68.88% |
| Glucocorticoid receptor binding | + | 0.7122 | 71.22% |
| Aromatase binding | - | 0.5066 | 50.66% |
| PPAR gamma | + | 0.7607 | 76.07% |
| Honey bee toxicity | - | 0.7810 | 78.10% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9774 | 97.74% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.10% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.62% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.18% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.07% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.12% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.88% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.68% | 99.17% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 86.88% | 82.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.91% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.76% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.38% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.37% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.82% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.92% | 90.20% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.17% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.78% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.24% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.95% | 89.50% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.55% | 80.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163035727 |
| LOTUS | LTS0199995 |
| wikiData | Q105331403 |