(1R,4R,5S,8R,9S,19R)-9-ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
| Internal ID | 0ebe5417-0cea-41f6-a39b-808861eb1bd2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,4R,5S,8R,9S,19R)-9-ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione |
| SMILES (Canonical) | CCC1(C(OC(=O)C(C(C(=O)OC2CCN3C2C(=CC3)COC1=O)(C(C)C)O)O)C)O |
| SMILES (Isomeric) | CC[C@@]1([C@H](OC(=O)[C@H]([C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)(C(C)C)O)O)C)O |
| InChI | InChI=1S/C21H31NO9/c1-5-20(27)12(4)30-17(24)16(23)21(28,11(2)3)19(26)31-14-7-9-22-8-6-13(15(14)22)10-29-18(20)25/h6,11-12,14-16,23,27-28H,5,7-10H2,1-4H3/t12-,14-,15-,16-,20+,21-/m1/s1 |
| InChI Key | SAPQZIXQNLIRLW-LYDJZELISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31NO9 |
| Molecular Weight | 441.50 g/mol |
| Exact Mass | 441.19988157 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.00 |
| AKOS040736011 |
![2D Structure of (1R,4R,5S,8R,9S,19R)-9-ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione](https://plantaedb.com/storage/docs/compounds/2023/11/f4fb6520-85db-11ee-a4e8-af64b682345a.jpg "2D Structure of (1R,4R,5S,8R,9S,19R)-9-ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione")
| 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 | 96.24% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.61% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.97% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.36% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.71% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.67% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.56% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.93% | 94.66% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.81% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.58% | 93.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.07% | 98.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.06% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.88% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.60% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.84% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.46% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.17% | 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.
| Parsonsia alboflavescens |
| PubChem | 14680172 |
| LOTUS | LTS0195774 |
| wikiData | Q105249035 |