methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8-methyl-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
| Internal ID | 2ab64ecd-3263-44c3-971d-60d79d9ec3a5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8-methyl-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate |
| SMILES (Canonical) | CC=C1C[N+]2(CCC34C(C1CC2C3N(C5=C4C=C(C=C5)OC)C)C(=O)OC)[O-] |
| SMILES (Isomeric) | C/C=C/1\C[N+]2(CC[C@]34[C@H]([C@H]1C[C@H]2C3N(C5=C4C=C(C=C5)OC)C)C(=O)OC)[O-] |
| InChI | InChI=1S/C22H28N2O4/c1-5-13-12-24(26)9-8-22-16-10-14(27-3)6-7-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)28-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5+/t15-,18-,19+,20?,22-,24?/m0/s1 |
| InChI Key | JNZLOBNRRLPTPF-QOBKOKPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28N2O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 56.80 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8-methyl-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/93a77420-8239-11ee-a0e6-cd4218bf0c14.jpg "2D Structure of methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8-methyl-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-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 | 98.27% | 96.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 95.44% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.52% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.98% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.80% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.02% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.58% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.38% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.80% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.77% | 91.19% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.11% | 91.03% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.14% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.05% | 94.00% |
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 |
| PubChem | 101727479 |
| LOTUS | LTS0049901 |
| wikiData | Q105132193 |