methyl (1R,10S,12R,13E,18S)-13-ethylidene-5-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
| Internal ID | 2bb6171c-468f-46b5-8f07-6ff5edbc600d |
| Taxonomy | Alkaloids and derivatives > Akuammilan and related alkaloids |
| IUPAC Name | methyl (1R,10S,12R,13E,18S)-13-ethylidene-5-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate |
| SMILES (Canonical) | CC=C1CN2CCC34C(C1CC2C3=NC5=C4C=CC(=C5)O)C(=O)OC |
| SMILES (Isomeric) | C/C=C\1/CN2CC[C@]34[C@H]([C@H]1C[C@H]2C3=NC5=C4C=CC(=C5)O)C(=O)OC |
| InChI | InChI=1S/C20H22N2O3/c1-3-11-10-22-7-6-20-14-5-4-12(23)8-15(14)21-18(20)16(22)9-13(11)17(20)19(24)25-2/h3-5,8,13,16-17,23H,6-7,9-10H2,1-2H3/b11-3-/t13-,16-,17+,20-/m0/s1 |
| InChI Key | ZRTWQBVIJLUCRR-CGLQPJFJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N2O3 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 62.10 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of methyl (1R,10S,12R,13E,18S)-13-ethylidene-5-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/9a54dd80-860e-11ee-a4e3-1963b0e2adc2.jpg "2D Structure of methyl (1R,10S,12R,13E,18S)-13-ethylidene-5-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-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 | 98.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.34% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.38% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.52% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.59% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.07% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.00% | 98.95% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.87% | 85.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.95% | 95.89% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.20% | 97.53% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.20% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.08% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.82% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.63% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.28% | 93.10% |
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 | 163003271 |
| LOTUS | LTS0085633 |
| wikiData | Q105382251 |