Seco-briarellin
| Internal ID | 699053d5-4e3c-4572-a71f-0faa4f77c79f |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | (E)-3-[(1S,3S,4R,5S,8R,9R,12S,13S)-5-hydroxy-5,9,12-trimethyl-10-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-12-yl]prop-2-enal |
| SMILES (Canonical) | CC1C2CCC(C3C2C(C(OC1=O)(C)C=CC=O)OC3CC(=O)C)(C)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC[C@]([C@@H]3[C@H]2[C@@H]([C@](OC1=O)(C)/C=C/C=O)O[C@H]3CC(=O)C)(C)O |
| InChI | InChI=1S/C20H28O6/c1-11(22)10-14-16-15-13(6-8-19(16,3)24)12(2)18(23)26-20(4,7-5-9-21)17(15)25-14/h5,7,9,12-17,24H,6,8,10H2,1-4H3/b7-5+/t12-,13+,14+,15+,16+,17+,19+,20+/m1/s1 |
| InChI Key | JXXLIZMZSBYZGB-MYTGQOJLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
| 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 | 98.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.62% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.93% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.00% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.93% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.86% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.23% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.05% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.24% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.28% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.59% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.10% | 94.33% |
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 | 15275618 |
| LOTUS | LTS0190271 |
| wikiData | Q104403683 |