(12R,14S,15R,16S)-11,16-dimethyl-20-oxo-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),18-pentaene-15-carbaldehyde
| Internal ID | 56631120-ca13-424d-937f-0a4aacb3741b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (12R,14S,15R,16S)-11,16-dimethyl-20-oxo-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),18-pentaene-15-carbaldehyde |
| SMILES (Canonical) | CC1C(C2CC3C4=C(CCN3C)C5=CC=CC=C5N4C(=O)C2=CO1)C=O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@@H]2C[C@@H]3C4=C(CCN3C)C5=CC=CC=C5N4C(=O)C2=CO1)C=O |
| InChI | InChI=1S/C21H22N2O3/c1-12-16(10-24)15-9-19-20-14(7-8-22(19)2)13-5-3-4-6-18(13)23(20)21(25)17(15)11-26-12/h3-6,10-12,15-16,19H,7-9H2,1-2H3/t12-,15-,16-,19+/m0/s1 |
| InChI Key | BRMICDFFLQLPSB-BMYCAMMWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22N2O3 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 51.50 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (12R,14S,15R,16S)-11,16-dimethyl-20-oxo-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),18-pentaene-15-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/84d92d10-85d9-11ee-b66c-7d463406ea14.jpg "2D Structure of (12R,14S,15R,16S)-11,16-dimethyl-20-oxo-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),18-pentaene-15-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.66% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.65% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.97% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.85% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.48% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.75% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.96% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.86% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.42% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.42% | 96.77% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 89.28% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.01% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 88.40% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.96% | 91.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.00% | 98.46% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.85% | 95.51% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.33% | 80.78% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.99% | 90.08% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.57% | 93.65% |
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.
| There are no matching plants. |
| PubChem | 21579187 |
| LOTUS | LTS0081800 |
| wikiData | Q104944905 |