methyl (1S,12S,13S,14R,15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
| Internal ID | defc6602-584d-4bdb-9a3f-83c6157737ce |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | methyl (1S,12S,13S,14R,15E)-15-ethylidene-7-methoxy-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=C3NC5=C4C=C(C=C5)OC)C(=O)OC |
| SMILES (Isomeric) | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC |
| InChI | InChI=1S/C21H24N2O3/c1-4-11-10-23-17-9-15-14-7-12(25-2)5-6-16(14)22-20(15)18(23)8-13(11)19(17)21(24)26-3/h4-7,13,17-19,22H,8-10H2,1-3H3/b11-4-/t13-,17-,18-,19-/m0/s1 |
| InChI Key | XFNCEOVSEPVUBT-IFPPFEEJSA-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) | 54.60 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of methyl (1S,12S,13S,14R,15E)-15-ethylidene-7-methoxy-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/fbf03e80-859e-11ee-8688-6389ab696db5.jpg "2D Structure of methyl (1S,12S,13S,14R,15E)-15-ethylidene-7-methoxy-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 | 98.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.94% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.00% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.63% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.81% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.77% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.76% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.34% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.35% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.16% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.36% | 92.94% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.13% | 95.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.71% | 95.89% |
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 | 163190670 |
| LOTUS | LTS0099622 |
| wikiData | Q105327119 |