3-[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]ethyl]-2H-furan-5-one
| Internal ID | 768a7e68-3917-48f1-ad82-bdc104122412 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-[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]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)CCC3=CC(=O)OC3)CCCC24CO4)CO)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC[C@]24CO4)CO)O |
| InChI | InChI=1S/C20H30O5/c1-13-8-16(22)20(11-21)15(4-3-6-19(20)12-25-19)18(13,2)7-5-14-9-17(23)24-10-14/h9,13,15-16,21-22H,3-8,10-12H2,1-2H3/t13-,15-,16+,18+,19+,20+/m1/s1 |
| InChI Key | BJVMZGWCXNSNGI-KOSZUTRVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 3-[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]ethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/fec225c0-846d-11ee-a683-ebda214ca5f0.jpg "2D Structure of 3-[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]ethyl]-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 | 98.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.00% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.38% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.01% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.95% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.08% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.36% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.32% | 86.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.04% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.14% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.69% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.58% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.15% | 93.04% |
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 | 15450016 |
| LOTUS | LTS0259555 |
| wikiData | Q104402032 |