3-[(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-hydroxy-4a-(hydroxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-hydroxyethyl]-2H-furan-5-one
| Internal ID | 26d266af-8bf0-4cbb-b4fc-79b2fba002fc |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-[(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-hydroxy-4a-(hydroxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-hydroxyethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)CC(C3=CC(=O)OC3)O)CCCC24CO4)CO)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)CCC[C@]24CO4)CO)O |
| InChI | InChI=1S/C20H30O6/c1-12-6-16(23)20(10-21)15(4-3-5-19(20)11-26-19)18(12,2)8-14(22)13-7-17(24)25-9-13/h7,12,14-16,21-23H,3-6,8-11H2,1-2H3/t12-,14+,15-,16+,18+,19+,20+/m1/s1 |
| InChI Key | CYUUYGRZAYHVCT-QXRFWQAJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 3-[(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-hydroxy-4a-(hydroxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-hydroxyethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/f0e13c10-8116-11ee-92d9-39771a2c3fa4.jpg "2D Structure of 3-[(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-hydroxy-4a-(hydroxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-hydroxyethyl]-2H-furan-5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.07% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.12% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.02% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.55% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.47% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.64% | 86.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.70% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.27% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.37% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.89% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.70% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.54% | 90.08% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.53% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.40% | 99.23% |
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.
| Teucrium massiliense |
| PubChem | 162842217 |
| LOTUS | LTS0208126 |
| wikiData | Q104972562 |