[(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-16-Benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
| Internal ID | 42e1082a-1121-4307-b720-8df44113f5be |
| Taxonomy | Alkaloids and derivatives > Cytochalasans |
| IUPAC Name | [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)/b13-9+,15-14+/t17-,22-,23-,24+,25-,26+,29+,30+/m0/s1 |
| InChI Key | NAIODHJWOHMDJX-FLMVKAFASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H37NO6 |
| Molecular Weight | 507.60 g/mol |
| Exact Mass | 507.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.20 |
| HY-N6774 |
| EX-A10616 |
| AKOS030213127 |
| PD167429 |
| PD167430 |
| CS-0091925 |
| G12266 |
![2D Structure of [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-16-Benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cid-12308862.jpg "2D Structure of [(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-16-Benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.39% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.51% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.06% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.52% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.64% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.30% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.86% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.18% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.11% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 12308862 |
| LOTUS | LTS0219507 |
| wikiData | Q105176334 |