Bis(9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
| Internal ID | 5f700183-592a-47fa-b58d-3ddd94684eb7 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives |
| IUPAC Name | bis(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate |
| SMILES (Canonical) | CN1C2CC(CC1C3C2O3)OC(=O)C4CCC(C5=CC=CC=C45)(C6=CC=CC=C6)C(=O)OC7CC8C9C(O9)C(C7)N8C |
| SMILES (Isomeric) | CN1C2CC(CC1C3C2O3)OC(=O)C4CCC(C5=CC=CC=C45)(C6=CC=CC=C6)C(=O)OC7CC8C9C(O9)C(C7)N8C |
| InChI | InChI=1S/C34H38N2O6/c1-35-24-14-19(15-25(35)29-28(24)41-29)39-32(37)22-12-13-34(18-8-4-3-5-9-18,23-11-7-6-10-21(22)23)33(38)40-20-16-26-30-31(42-30)27(17-20)36(26)2/h3-11,19-20,22,24-31H,12-17H2,1-2H3 |
| InChI Key | DZKBRKKSFHBYIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H38N2O6 |
| Molecular Weight | 570.70 g/mol |
| Exact Mass | 570.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 84.10 Ų |
| XlogP | 4.10 |
| DTXSID301350039 |
| STL564782 |
| AKOS037623196 |
| 6882-53-7 |
| bis(9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate |
![2D Structure of Bis(9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8303c9f0-85e0-11ee-b866-079737ead32e.jpg "2D Structure of Bis(9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 98.01% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 97.87% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 97.82% | 94.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 93.81% | 95.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.70% | 94.97% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.34% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 88.21% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.72% | 93.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.57% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.33% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.93% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.44% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.93% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 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.
To see more specific details click the taxa you are interested in.
| Datura innoxia |
| PubChem | 3738803 |
| LOTUS | LTS0207385 |
| wikiData | Q104991847 |