(1S,4R,15R,16S,19R,21R)-21-hydroxy-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-trien-20-one
| Internal ID | 1e3d5d70-c1f3-4726-91ca-ec59e4663fb2 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | (1S,4R,15R,16S,19R,21R)-21-hydroxy-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-trien-20-one |
| SMILES (Canonical) | C1CC23CCC45C(C2)(C(=O)C6C4(C3N(C1)C6)C7=C(N5)C8=C(C=C7)OCO8)O |
| SMILES (Isomeric) | C1C[C@]23CC[C@]45[C@](C2)(C(=O)[C@@H]6[C@]4([C@H]3N(C1)C6)C7=C(N5)C8=C(C=C7)OCO8)O |
| InChI | InChI=1S/C21H22N2O4/c24-16-12-8-23-7-1-4-18-5-6-20(19(16,25)9-18)21(12,17(18)23)11-2-3-13-15(14(11)22-20)27-10-26-13/h2-3,12,17,22,25H,1,4-10H2/t12-,17+,18+,19+,20+,21+/m1/s1 |
| InChI Key | WJLQBNHRNGNRLK-OGQOPXISSA-N |
| Popularity | 1 reference 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 | 1.30 |
| There are no found synonyms. |
![2D Structure of (1S,4R,15R,16S,19R,21R)-21-hydroxy-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-trien-20-one](https://plantaedb.com/storage/docs/compounds/2023/11/969d98e0-85cf-11ee-81c4-3b1a6322b0c2.jpg "2D Structure of (1S,4R,15R,16S,19R,21R)-21-hydroxy-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-trien-20-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.15% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.90% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.80% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.99% | 97.28% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.79% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.76% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.72% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.85% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.88% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.66% | 96.09% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.66% | 90.95% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.65% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.06% | 93.04% |
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 arborea |
| PubChem | 163106420 |
| LOTUS | LTS0085785 |
| wikiData | Q105306910 |