dimethyl (1S,9R,16R,18S,21S)-18-hydroxy-12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
| Internal ID | b474579d-6b75-4efd-977b-c78adb3b2648 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl (1S,9R,16R,18S,21S)-18-hydroxy-12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate |
| SMILES (Canonical) | COC(=O)C1(CC23CCC[N+]4(C2C5(C1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4)[O-])O |
| SMILES (Isomeric) | COC(=O)[C@@]1(C[C@]23CCC[N+]4([C@@H]2[C@@]5([C@]1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4)[O-])O |
| InChI | InChI=1S/C23H28N2O6/c1-30-18(26)22(28)14-20-8-5-12-25(29)13-11-21(17(20)25)15-6-3-4-7-16(15)24(19(27)31-2)23(21,22)10-9-20/h3-4,6-7,17,28H,5,8-14H2,1-2H3/t17-,20+,21+,22+,23-,25?/m0/s1 |
| InChI Key | XVNMIIYPINSVIW-UTVZAVLMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28N2O6 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.19473662 g/mol |
| Topological Polar Surface Area (TPSA) | 94.10 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,9R,16R,18S,21S)-18-hydroxy-12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/16f2d840-8547-11ee-a7c8-a107a84e98a7.jpg "2D Structure of dimethyl (1S,9R,16R,18S,21S)-18-hydroxy-12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.98% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.92% | 94.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.09% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.98% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.41% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 85.62% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.34% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.94% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.06% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.69% | 94.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.55% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.05% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.78% | 98.75% |
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.
| Kopsia dasyrachis |
| PubChem | 15479217 |
| LOTUS | LTS0111650 |
| wikiData | Q105343007 |