(1S,12S,13R,18R)-16,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaene-17-carbaldehyde
| Internal ID | a01672f9-0cfa-4fdb-a21c-01dc143c7974 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | (1S,12S,13R,18R)-16,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaene-17-carbaldehyde |
| SMILES (Canonical) | CC1=C(C2CC3C4=C(CC(C2CO1)N3C)C5=CC=CC=C5N4)C=O |
| SMILES (Isomeric) | CC1=C([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4)C=O |
| InChI | InChI=1S/C20H22N2O2/c1-11-15(9-23)13-7-19-20-14(12-5-3-4-6-17(12)21-20)8-18(22(19)2)16(13)10-24-11/h3-6,9,13,16,18-19,21H,7-8,10H2,1-2H3/t13-,16+,18-,19-/m0/s1 |
| InChI Key | QSZUAXIGOGUBNW-BIGGFVEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22N2O2 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 45.30 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (1S,12S,13R,18R)-16,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaene-17-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/8fae1a20-8406-11ee-8196-1913158a8c10.jpg "2D Structure of (1S,12S,13R,18R)-16,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaene-17-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.36% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.14% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.56% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.79% | 91.49% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.77% | 85.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.29% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.93% | 90.08% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.88% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.93% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.86% | 99.23% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 85.55% | 85.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.45% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.34% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.16% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.82% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.13% | 100.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.13% | 97.56% |
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 |
| PubChem | 118715158 |
| LOTUS | LTS0055661 |
| wikiData | Q105227525 |