Methyl 15-ethylidene-7-hydroxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
| Internal ID | 4dada63c-817c-4826-a36d-e397f4dfea3a |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | methyl 15-ethylidene-7-hydroxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate |
| SMILES (Canonical) | CC=C1CN2C3CC1C(C2CC4=C3N(C5=C4C=C(C=C5)O)C)C(=O)OC |
| SMILES (Isomeric) | CC=C1CN2C3CC1C(C2CC4=C3N(C5=C4C=C(C=C5)O)C)C(=O)OC |
| InChI | InChI=1S/C21H24N2O3/c1-4-11-10-23-17-9-15-14-7-12(24)5-6-16(14)22(2)20(15)18(23)8-13(11)19(17)21(25)26-3/h4-7,13,17-19,24H,8-10H2,1-3H3 |
| InChI Key | VFDBATIKIJGMLX-UHFFFAOYSA-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) | 54.70 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of Methyl 15-ethylidene-7-hydroxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7c3ee200-872b-11ee-8f9f-332b6bf6345b.jpg "2D Structure of Methyl 15-ethylidene-7-hydroxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-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 | 97.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.58% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.51% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.53% | 85.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.15% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.05% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.52% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.50% | 89.62% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.70% | 95.51% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.39% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.23% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.93% | 86.33% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.77% | 91.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.18% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.25% | 91.79% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.81% | 95.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.29% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.57% | 97.25% |
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 balansae |
| PubChem | 73028589 |
| LOTUS | LTS0158109 |
| wikiData | Q105285131 |