(15S,16S,18R)-15-ethyl-9-methoxy-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5(10),6,8-tetraene
| Internal ID | 9bbd6e38-c837-4cdf-9b55-1d13b2c96637 |
| Taxonomy | Alkaloids and derivatives > Quebrachamine alkaloids |
| IUPAC Name | (15S,16S,18R)-15-ethyl-9-methoxy-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5(10),6,8-tetraene |
| SMILES (Canonical) | CCC12CCC3=C(CCN(C1)CC4C2O4)C5=C(N3)C(=CC=C5)OC |
| SMILES (Isomeric) | CC[C@]12CCC3=C(CCN(C1)C[C@@H]4[C@H]2O4)C5=C(N3)C(=CC=C5)OC |
| InChI | InChI=1S/C20H26N2O2/c1-3-20-9-7-15-13(8-10-22(12-20)11-17-19(20)24-17)14-5-4-6-16(23-2)18(14)21-15/h4-6,17,19,21H,3,7-12H2,1-2H3/t17-,19-,20+/m1/s1 |
| InChI Key | NQTJOYVQYNTTED-RLLQIKCJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26N2O2 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.199428076 g/mol |
| Topological Polar Surface Area (TPSA) | 40.80 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (15S,16S,18R)-15-ethyl-9-methoxy-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5(10),6,8-tetraene](https://plantaedb.com/storage/docs/compounds/2023/11/a4592980-868a-11ee-8a5d-c16f681c2f57.jpg "2D Structure of (15S,16S,18R)-15-ethyl-9-methoxy-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5(10),6,8-tetraene")
| 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 | 99.45% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.55% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.92% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.81% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.77% | 98.75% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 89.76% | 96.42% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.21% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.39% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.04% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.01% | 85.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.68% | 94.66% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.31% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.94% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.90% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.95% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.62% | 94.75% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.95% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.81% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.63% | 91.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.94% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.35% | 97.50% |
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.
| Tabernaemontana bovina |
| Tabernaemontana dichotoma |
| PubChem | 163024810 |
| LOTUS | LTS0166293 |
| wikiData | Q105184074 |