(1R,2S,3R,14S,16R,17R)-16-hydroxy-8,10-dioxa-13,19-diazaoctacyclo[12.8.2.11,16.02,19.03,14.03,17.04,12.07,11]pentacosa-4(12),5,7(11)-trien-15-one
| Internal ID | b934129f-aa15-4156-a42e-242421ba2423 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | (1R,2S,3R,14S,16R,17R)-16-hydroxy-8,10-dioxa-13,19-diazaoctacyclo[12.8.2.11,16.02,19.03,14.03,17.04,12.07,11]pentacosa-4(12),5,7(11)-trien-15-one |
| SMILES (Canonical) | C1CC23CCC45C(=O)C(C2)(C6C4(C3N(C1)C6)C7=C(N5)C8=C(C=C7)OCO8)O |
| SMILES (Isomeric) | C1C[C@@]23CC[C@@]45C(=O)[C@@](C2)([C@@H]6[C@]4([C@H]3N(C1)C6)C7=C(N5)C8=C(C=C7)OCO8)O |
| InChI | InChI=1S/C21H22N2O4/c24-17-19(25)9-18-4-1-7-23-8-13(19)21(16(18)23)11-2-3-12-15(27-10-26-12)14(11)22-20(17,21)6-5-18/h2-3,13,16,22,25H,1,4-10H2/t13-,16+,18-,19-,20-,21+/m1/s1 |
| InChI Key | YFXNCQYEPFJEFW-VVBPCJSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22N2O4 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 71.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3R,14S,16R,17R)-16-hydroxy-8,10-dioxa-13,19-diazaoctacyclo[12.8.2.11,16.02,19.03,14.03,17.04,12.07,11]pentacosa-4(12),5,7(11)-trien-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/e3bbc410-83bd-11ee-abaf-8bd7f736e68d.jpg "2D Structure of (1R,2S,3R,14S,16R,17R)-16-hydroxy-8,10-dioxa-13,19-diazaoctacyclo[12.8.2.11,16.02,19.03,14.03,17.04,12.07,11]pentacosa-4(12),5,7(11)-trien-15-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.63% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.43% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.08% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.78% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.96% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.59% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.68% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.58% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.46% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.81% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.17% | 97.28% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.87% | 90.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.55% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.91% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.27% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.31% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.34% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.07% | 93.00% |
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.
| Kopsia dasyrachis |
| PubChem | 162966788 |
| LOTUS | LTS0106846 |
| wikiData | Q105347885 |