(1R,5S)-1-[(1S)-1-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
| Internal ID | b603fba7-75b6-4e33-a3b0-f5c46abf9707 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (1R,5S)-1-[(1S)-1-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one |
| SMILES (Canonical) | CC1C=C(C(=O)O1)CC(C23CC2C(OC3=O)(C)C)O |
| SMILES (Isomeric) | C[C@@H]1C=C(C(=O)O1)C[C@@H]([C@@]23C[C@@H]2C(OC3=O)(C)C)O |
| InChI | InChI=1S/C14H18O5/c1-7-4-8(11(16)18-7)5-10(15)14-6-9(14)13(2,3)19-12(14)17/h4,7,9-10,15H,5-6H2,1-3H3/t7-,9-,10+,14-/m1/s1 |
| InChI Key | UQOLUJIRDKSNLW-QIPHIMSASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O5 |
| Molecular Weight | 266.29 g/mol |
| Exact Mass | 266.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (1R,5S)-1-[(1S)-1-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/07cc4870-86c8-11ee-9d43-b1f7dbdc779a.jpg "2D Structure of (1R,5S)-1-[(1S)-1-hydroxy-2-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]ethyl]-4,4-dimethyl-3-oxabicyclo[3.1.0]hexan-2-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 | 94.93% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.99% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.35% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.62% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.93% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.09% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.58% | 96.61% |
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 | 163012556 |
| LOTUS | LTS0210315 |
| wikiData | Q105277368 |