[(1R,4S,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
| Internal ID | 07698f41-3cad-4302-b164-600de91b3538 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,4S,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate |
| SMILES (Canonical) | CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)Cl)O |
| SMILES (Isomeric) | C[C@@H]1C[C@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O |
| InChI | InChI=1S/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1 |
| InChI Key | VGRSISYREBBIAL-MWTIQZJTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30ClNO8 |
| Molecular Weight | 459.90 g/mol |
| Exact Mass | 459.1659946 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4fcbc3c0-87c6-11ee-9cf9-618331c5d6cb.jpg "2D Structure of [(1R,4S,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.43% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.26% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.41% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.86% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.12% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.09% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.00% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.43% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.73% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.69% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.54% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.54% | 98.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.06% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 81.23% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.00% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.95% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 80.46% | 97.50% |
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.
| Doronicum macrophyllum |
| Jacobaea othonnae |
| Senecio inaequidens |
| Senecio leptolobus |
| PubChem | 102523309 |
| LOTUS | LTS0127593 |
| wikiData | Q104253272 |