methyl (1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaene-17-carboxylate
| Internal ID | 0408e5ee-71ca-4699-a644-c279196012d4 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | methyl (1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaene-17-carboxylate |
| SMILES (Canonical) | CN1C2CC3C(C1CC4=C2N(C5=CC=CC=C45)C)COC=C3C(=O)OC |
| SMILES (Isomeric) | CN1[C@H]2C[C@@H]3[C@H]([C@@H]1CC4=C2N(C5=CC=CC=C45)C)COC=C3C(=O)OC |
| InChI | InChI=1S/C21H24N2O3/c1-22-18-9-14-12-6-4-5-7-17(12)23(2)20(14)19(22)8-13-15(18)10-26-11-16(13)21(24)25-3/h4-7,11,13,15,18-19H,8-10H2,1-3H3/t13-,15-,18+,19+/m1/s1 |
| InChI Key | QURLHQXDOIDRTF-MDUILUSMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 43.70 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of methyl (1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/0f9121e0-8766-11ee-b66d-117fbbc8b6d5.jpg "2D Structure of methyl (1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaene-17-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 | 97.18% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.77% | 91.49% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 91.79% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.08% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.59% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.78% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 85.77% | 97.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.09% | 92.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.79% | 91.19% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.79% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.72% | 97.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.62% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
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 |
| Alstonia macrophylla |
| PubChem | 162980972 |
| LOTUS | LTS0182776 |
| wikiData | Q105228382 |