methyl (12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
| Internal ID | f19523ad-39de-4a26-9543-1d7ec6d14f76 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | methyl (12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-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=C3NC5=CC=CC=C45)(CO)C(=O)OC |
| SMILES (Isomeric) | C/C=C\1/CN2[C@H]3CC4=C(C2C[C@@H]1C3(CO)C(=O)OC)NC5=CC=CC=C45 |
| InChI | InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17?,18-,21?/m0/s1 |
| InChI Key | RCEFXZXHYFOPIE-GEKSJJQVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 65.60 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of methyl (12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-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/2023/11/1ead68c0-852f-11ee-9b20-515f34b1ac33.jpg "2D Structure of methyl (12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.33% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.61% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.47% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 89.74% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.94% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.60% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.43% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.31% | 88.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.31% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.94% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.82% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.82% | 95.83% |
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.
| Amsonia orientalis |
| Rauvolfia volkensii |
| Rhazya stricta |
| Strychnos potatorum |
| PubChem | 134716693 |
| LOTUS | LTS0097428 |
| wikiData | Q104394372 |