5-[{2-[2-(Dimethylamino)ethyl]-4,5-dimethoxyphenyl}(oxo)acetyl]-2H-1,3-benzodioxole-4-carboxylic acid
| Internal ID | 2b687451-b2e1-45ac-8394-6e035f1f7f92 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 5-[2-[2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid |
| SMILES (Canonical) | CN(C)CCC1=CC(=C(C=C1C(=O)C(=O)C2=C(C3=C(C=C2)OCO3)C(=O)O)OC)OC |
| SMILES (Isomeric) | CN(C)CCC1=CC(=C(C=C1C(=O)C(=O)C2=C(C3=C(C=C2)OCO3)C(=O)O)OC)OC |
| InChI | InChI=1S/C22H23NO8/c1-23(2)8-7-12-9-16(28-3)17(29-4)10-14(12)20(25)19(24)13-5-6-15-21(31-11-30-15)18(13)22(26)27/h5-6,9-10H,7-8,11H2,1-4H3,(H,26,27) |
| InChI Key | QJZWHANCKCLYPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H23NO8 |
| Molecular Weight | 429.40 g/mol |
| Exact Mass | 429.14236669 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| DTXSID20825858 |
| 5-[{2-[2-(Dimethylamino)ethyl]-4,5-dimethoxyphenyl}(oxo)acetyl]-2H-1,3-benzodioxole-4-carboxylic acid |
![2D Structure of 5-[{2-[2-(Dimethylamino)ethyl]-4,5-dimethoxyphenyl}(oxo)acetyl]-2H-1,3-benzodioxole-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/facc5a60-86ca-11ee-9263-f1033c8f1c00.jpg "2D Structure of 5-[{2-[2-(Dimethylamino)ethyl]-4,5-dimethoxyphenyl}(oxo)acetyl]-2H-1,3-benzodioxole-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9287 | 92.87% |
| Caco-2 | + | 0.6042 | 60.42% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5606 | 56.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8979 | 89.79% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7925 | 79.25% |
| P-glycoprotein inhibitior | + | 0.7730 | 77.30% |
| P-glycoprotein substrate | - | 0.6800 | 68.00% |
| CYP3A4 substrate | + | 0.5794 | 57.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7228 | 72.28% |
| CYP3A4 inhibition | - | 0.5454 | 54.54% |
| CYP2C9 inhibition | - | 0.5196 | 51.96% |
| CYP2C19 inhibition | - | 0.6796 | 67.96% |
| CYP2D6 inhibition | - | 0.6819 | 68.19% |
| CYP1A2 inhibition | - | 0.7500 | 75.00% |
| CYP2C8 inhibition | - | 0.7571 | 75.71% |
| CYP inhibitory promiscuity | - | 0.8294 | 82.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5261 | 52.61% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8719 | 87.19% |
| Skin irritation | - | 0.8022 | 80.22% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6709 | 67.09% |
| Micronuclear | - | 0.5626 | 56.26% |
| Hepatotoxicity | + | 0.5017 | 50.17% |
| skin sensitisation | - | 0.8373 | 83.73% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6157 | 61.57% |
| Acute Oral Toxicity (c) | III | 0.7165 | 71.65% |
| Estrogen receptor binding | + | 0.7904 | 79.04% |
| Androgen receptor binding | - | 0.5161 | 51.61% |
| Thyroid receptor binding | - | 0.5306 | 53.06% |
| Glucocorticoid receptor binding | + | 0.7292 | 72.92% |
| Aromatase binding | + | 0.6947 | 69.47% |
| PPAR gamma | + | 0.6984 | 69.84% |
| Honey bee toxicity | - | 0.8752 | 87.52% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9377 | 93.77% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.74% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.03% | 90.20% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.71% | 92.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.52% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.01% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.25% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.19% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.89% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.98% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.37% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.16% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.50% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.21% | 91.19% |
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 | 71405162 |
| LOTUS | LTS0114712 |
| wikiData | Q82809779 |