Methyl 15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
| Internal ID | b2a0922f-6587-491d-9757-8e08bcbedcb4 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | methyl 15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| SMILES (Canonical) | CC=C1CN2C3CC1C(C2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC |
| SMILES (Isomeric) | CC=C1CN2C3CC1C(C2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC |
| InChI | InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3 |
| InChI Key | IWEYXWIPVZEVPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O3 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 54.70 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of Methyl 15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/231ed260-85f8-11ee-af67-b349608fa63f.jpg "2D Structure of Methyl 15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-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 | 98.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.96% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.73% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.59% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.51% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.84% | 95.83% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.80% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 87.93% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.90% | 89.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.20% | 89.44% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.54% | 95.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.15% | 93.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.04% | 89.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.54% | 91.49% |
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.
| Tabernaemontana bovina |
| PubChem | 99116 |
| LOTUS | LTS0202117 |
| wikiData | Q105121578 |