[(Z)-2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]ethenyl] hydrogen sulfate
| Internal ID | 15121047-184b-4744-9ddd-ba766ba566ae |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | [(Z)-2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]ethenyl] hydrogen sulfate |
| SMILES (Canonical) | CN(C)CCC1=CN(C=N1)C(C2OC3=C(O2)C=C(C=C3)C=COS(=O)(=O)O)C4=CC(=C(C=C4)O)O |
| SMILES (Isomeric) | CN(C)CCC1=CN(C=N1)C(C2OC3=C(O2)C=C(C=C3)/C=C\OS(=O)(=O)O)C4=CC(=C(C=C4)O)O |
| InChI | InChI=1S/C23H25N3O8S/c1-25(2)9-7-17-13-26(14-24-17)22(16-4-5-18(27)19(28)12-16)23-33-20-6-3-15(11-21(20)34-23)8-10-32-35(29,30)31/h3-6,8,10-14,22-23,27-28H,7,9H2,1-2H3,(H,29,30,31)/b10-8- |
| InChI Key | ITICFVKCYXSWTO-NTMALXAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25N3O8S |
| Molecular Weight | 503.50 g/mol |
| Exact Mass | 503.13623594 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(Z)-2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]ethenyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/c6d655a0-8434-11ee-9a1e-71b14a122a4e.jpg "2D Structure of [(Z)-2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]ethenyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8137 | 81.37% |
| Caco-2 | - | 0.8698 | 86.98% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4602 | 46.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8722 | 87.22% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8695 | 86.95% |
| P-glycoprotein inhibitior | + | 0.6792 | 67.92% |
| P-glycoprotein substrate | + | 0.5323 | 53.23% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7668 | 76.68% |
| CYP3A4 inhibition | - | 0.8711 | 87.11% |
| CYP2C9 inhibition | - | 0.6718 | 67.18% |
| CYP2C19 inhibition | - | 0.7101 | 71.01% |
| CYP2D6 inhibition | - | 0.8244 | 82.44% |
| CYP1A2 inhibition | - | 0.6882 | 68.82% |
| CYP2C8 inhibition | + | 0.5407 | 54.07% |
| CYP inhibitory promiscuity | - | 0.5191 | 51.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.5961 | 59.61% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.9564 | 95.64% |
| Skin irritation | - | 0.7623 | 76.23% |
| Skin corrosion | - | 0.9150 | 91.50% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3680 | 36.80% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8398 | 83.98% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9809 | 98.09% |
| Acute Oral Toxicity (c) | III | 0.6038 | 60.38% |
| Estrogen receptor binding | + | 0.6984 | 69.84% |
| Androgen receptor binding | + | 0.7336 | 73.36% |
| Thyroid receptor binding | + | 0.6087 | 60.87% |
| Glucocorticoid receptor binding | + | 0.6916 | 69.16% |
| Aromatase binding | + | 0.5907 | 59.07% |
| PPAR gamma | + | 0.6778 | 67.78% |
| Honey bee toxicity | - | 0.6155 | 61.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.03% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.69% | 96.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.05% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.01% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.99% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.78% | 93.10% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 90.79% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.10% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 89.20% | 96.37% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.95% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.14% | 91.11% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.34% | 96.12% |
| CHEMBL240 | Q12809 | HERG | 82.86% | 89.76% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.06% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.47% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.45% | 96.90% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.31% | 100.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.31% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24878738 |
| LOTUS | LTS0090142 |
| wikiData | Q105120063 |