[(1R)-1-[(6R,9S,10R,11S,16S)-5,16-dihydroxy-11-[(2R,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-3,14-dioxo-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),4,7,12-tetraen-6-yl]ethyl] acetate
| Internal ID | fd8fc015-4c76-4cf8-a967-31c3bf420561 |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | [(1R)-1-[(6R,9S,10R,11S,16S)-5,16-dihydroxy-11-[(2R,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-3,14-dioxo-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),4,7,12-tetraen-6-yl]ethyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO9/c1-12-11-27(16(5)37-17(6)30)25(33)14(3)26(34)29(27)21-10-18(31)9-19-24(13(2)23(12)28(19,21)35)38-22-8-7-20(32)15(4)36-22/h9-11,13,15-16,20,22-24,32-33,35H,7-8H2,1-6H3/t13-,15?,16-,20+,22+,23-,24+,27-,28+/m1/s1 |
| InChI Key | PDESUVPLPIOXLG-BUVHAQBMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H35NO9 |
| Molecular Weight | 529.60 g/mol |
| Exact Mass | 529.23118169 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [(1R)-1-[(6R,9S,10R,11S,16S)-5,16-dihydroxy-11-[(2R,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-3,14-dioxo-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),4,7,12-tetraen-6-yl]ethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/83543f80-8557-11ee-85ea-1d725f29c82c.jpg "2D Structure of [(1R)-1-[(6R,9S,10R,11S,16S)-5,16-dihydroxy-11-[(2R,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-3,14-dioxo-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),4,7,12-tetraen-6-yl]ethyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.15% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.70% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.95% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.61% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.09% | 97.21% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.03% | 93.40% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.73% | 92.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.68% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.21% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.16% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.91% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.67% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.30% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.14% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.53% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.82% | 93.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.07% | 90.24% |
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 | 163195309 |
| LOTUS | LTS0077485 |
| wikiData | Q105206424 |