(1S,12S,13R,17Z,18R)-17-ethylidene-7-methoxy-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-16-one
| Internal ID | ac6986e0-3047-4a64-b190-b37da445db34 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | (1S,12S,13R,17Z,18R)-17-ethylidene-7-methoxy-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-16-one |
| SMILES (Canonical) | CC=C1C2CC3C4=C(CC(C2COC1=O)N3)C5=C(N4C)C=CC(=C5)OC |
| SMILES (Isomeric) | C/C=C\1/[C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2COC1=O)N3)C5=C(N4C)C=CC(=C5)OC |
| InChI | InChI=1S/C21H24N2O3/c1-4-12-13-8-18-20-15(9-17(22-18)16(13)10-26-21(12)24)14-7-11(25-3)5-6-19(14)23(20)2/h4-7,13,16-18,22H,8-10H2,1-3H3/b12-4-/t13-,16+,17-,18-/m0/s1 |
| InChI Key | NXYBVKLDFIIFTB-ZEAKKAQPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 52.50 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (1S,12S,13R,17Z,18R)-17-ethylidene-7-methoxy-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/b640dae0-8551-11ee-ba54-532e0d8fe1cd.jpg "2D Structure of (1S,12S,13R,17Z,18R)-17-ethylidene-7-methoxy-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-16-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.62% | 93.40% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.22% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.86% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.48% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.16% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.47% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.19% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.12% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.04% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.22% | 91.49% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.83% | 92.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.93% | 85.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.74% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.08% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.88% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.99% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.55% | 93.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.52% | 95.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.34% | 99.23% |
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 angustifolia |
| PubChem | 118715144 |
| LOTUS | LTS0171995 |
| wikiData | Q105187375 |