methyl (1S,9R,12R,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
| Internal ID | a14042ee-6c0d-40c4-a7b3-4dd09ef089cf |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | methyl (1S,9R,12R,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| SMILES (Canonical) | CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C |
| SMILES (Isomeric) | CC=C1C[N+]2(CC[C@@]34[C@@]2(C(C[C@H]1[C@@]3(CO)C(=O)OC)O)NC5=CC=CC=C45)C |
| InChI | InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/t16-,18?,20+,21+,22+,24?/m1/s1 |
| InChI Key | AFJPGVUCVDCFPM-MLUUAPOGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H29N2O4+ |
| Molecular Weight | 385.50 g/mol |
| Exact Mass | 385.21273241 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of methyl (1S,9R,12R,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5d980ea0-85a4-11ee-8350-0d8ca97896e5.jpg "2D Structure of methyl (1S,9R,12R,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate")
| 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 | 98.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.38% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.62% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 86.77% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.67% | 94.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.52% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.51% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.10% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.57% | 94.45% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.17% | 94.97% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.33% | 90.00% |
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.
| Alstonia angustifolia |
| Alstonia boonei |
| Alstonia congensis |
| Alstonia rostrata |
| Alstonia scholaris |
| PubChem | 137795385 |
| LOTUS | LTS0090789 |
| wikiData | Q104394232 |