(1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
| Internal ID | c350541e-5fa9-4605-b77b-222cea68e4c6 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one |
| SMILES (Canonical) | CC(C=CC1(C2(CC(=O)CC1(OC2)C)C)O)O |
| SMILES (Isomeric) | C[C@@H](/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O)O |
| InChI | InChI=1S/C13H20O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9,14,16H,6-8H2,1-3H3/b5-4+/t9-,11+,12+,13-/m0/s1 |
| InChI Key | KENVUEOHDFOVNA-UFQMABFXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O4 |
| Molecular Weight | 240.29 g/mol |
| Exact Mass | 240.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of (1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r5r8s-8-hydroxy-8-e3s-3-hydroxybut-1-enyl-15-dimethyl-6-oxabicyclo321octan-3-one.jpg "2D Structure of (1R,5R,8S)-8-hydroxy-8-[(E,3S)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.15% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.76% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.40% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.58% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.32% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.06% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.35% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.77% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.37% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.94% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.63% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
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.
| Capsicum annuum |
| PubChem | 162949097 |
| LOTUS | LTS0119651 |
| wikiData | Q105140079 |