methyl (1S,10S,12S,13E,15R,18R)-13-ethylidene-18-(hydroxymethyl)-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
| Internal ID | 10590f22-7cbb-43cc-a9b7-94b055dc0348 |
| Taxonomy | Alkaloids and derivatives > Corynanthean-type alkaloids |
| IUPAC Name | methyl (1S,10S,12S,13E,15R,18R)-13-ethylidene-18-(hydroxymethyl)-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate |
| SMILES (Canonical) | CC=C1C[N+]2(CCC34C5=CC=CC=C5N=C3C2CC1C4(CO)C(=O)OC)[O-] |
| SMILES (Isomeric) | C/C=C\1/C[N@@+]2(CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1[C@@]4(CO)C(=O)OC)[O-] |
| InChI | InChI=1S/C21H24N2O4/c1-3-13-11-23(26)9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)27-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21-,23+/m0/s1 |
| InChI Key | HRARARDBRKOTJJ-QJMDUTGSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24N2O4 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 77.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of methyl (1S,10S,12S,13E,15R,18R)-13-ethylidene-18-(hydroxymethyl)-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a11b93d0-84bd-11ee-9b31-7988900e35a0.jpg "2D Structure of methyl (1S,10S,12S,13E,15R,18R)-13-ethylidene-18-(hydroxymethyl)-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-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 | 95.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.50% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.08% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.35% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.74% | 95.83% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.10% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 83.01% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.71% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.85% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.52% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.42% | 98.95% |
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 griffithii |
| PubChem | 163194970 |
| LOTUS | LTS0072571 |
| wikiData | Q105032542 |