1-[(12S,13R,18R)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone
| Internal ID | b3d837bc-7f13-43bb-aa6c-4d18d97f3e71 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | 1-[(12S,13R,18R)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone |
| SMILES (Canonical) | CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=C(N4C)C=C(C=C5)OC |
| SMILES (Isomeric) | CC(=O)C1=COC[C@@H]2[C@H]1CC3C4=C(C[C@@H]2N3C)C5=C(N4C)C=C(C=C5)OC |
| InChI | InChI=1S/C22H26N2O3/c1-12(25)17-10-27-11-18-15(17)8-21-22-16(9-20(18)23(21)2)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21?/m0/s1 |
| InChI Key | XFPCHWBAIJUKFN-JQBZYZAUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H26N2O3 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 43.70 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 1-[(12S,13R,18R)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/5db63a60-8549-11ee-8aea-b1d9d7e0e658.jpg "2D Structure of 1-[(12S,13R,18R)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.90% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.56% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.54% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.56% | 91.19% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.71% | 86.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.62% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.94% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.55% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.35% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.96% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.42% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.10% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.65% | 95.89% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.48% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.40% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.15% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.44% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.26% | 96.95% |
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 | 100949563 |
| LOTUS | LTS0191458 |
| wikiData | Q104402077 |