1-[(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-pentaen-17-yl]ethanone
| Internal ID | 1ab5186c-3c0e-4da5-887f-02db0e1e131d |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | 1-[(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-pentaen-17-yl]ethanone |
| SMILES (Canonical) | CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=CC=CC=C5N4C |
| SMILES (Isomeric) | CC(=O)C1=COC[C@@H]2[C@H]1CC3C4=C(C[C@@H]2N3C)C5=CC=CC=C5N4C |
| InChI | InChI=1S/C21H24N2O2/c1-12(24)16-10-25-11-17-14(16)8-20-21-15(9-19(17)22(20)2)13-6-4-5-7-18(13)23(21)3/h4-7,10,14,17,19-20H,8-9,11H2,1-3H3/t14-,17+,19-,20?/m0/s1 |
| InChI Key | PMIRJPWEIZTLEG-YMCJRRQWSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C21H24N2O2 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 34.50 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 1-[(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-pentaen-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/79096970-82c2-11ee-8283-116a32f17294.jpg "2D Structure of 1-[(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-pentaen-17-yl]ethanone")
| 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 | 96.49% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.93% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.84% | 97.25% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 92.57% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.00% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.69% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.11% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.41% | 93.65% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.89% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.79% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.34% | 98.59% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.08% | 95.62% |
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 | 101306910 |
| LOTUS | LTS0095056 |
| wikiData | Q104402075 |