(4aS,5R,8aR,9aS)-3,4a,5-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2,8-dione
| Internal ID | 966470ac-021b-4e9d-bb8c-f0a5f4bef1a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4aS,5R,8aR,9aS)-3,4a,5-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2,8-dione |
| SMILES (Canonical) | CC1CCC(=O)C2C1(CC3=C(C(=O)OC3C2)C)C |
| SMILES (Isomeric) | C[C@@H]1CCC(=O)[C@H]2[C@]1(CC3=C(C(=O)O[C@H]3C2)C)C |
| InChI | InChI=1S/C15H20O3/c1-8-4-5-12(16)11-6-13-10(7-15(8,11)3)9(2)14(17)18-13/h8,11,13H,4-7H2,1-3H3/t8-,11+,13+,15+/m1/s1 |
| InChI Key | IXMDYOSMFGVWJY-KIRGAOJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.90 |
| DTXSID101118435 |
| (4aS,5R,8aR,9aS)-4a,6,7,8a,9,9a-Hexahydro-3,4a,5-trimethylnaphtho[2,3-b]furan-2,8(4H,5H)-dione |
![2D Structure of (4aS,5R,8aR,9aS)-3,4a,5-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4as5r8ar9as-34a5-trimethyl-5678a99a-hexahydro-4h-benzof1benzofuran-28-dione.jpg "2D Structure of (4aS,5R,8aR,9aS)-3,4a,5-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2,8-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.28% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.25% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.24% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.86% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.13% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.35% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.72% | 93.04% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.26% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.01% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.47% | 92.50% |
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.
| Senecio nemorensis |
| Smyrnium olusatrum |
| PubChem | 101967144 |
| LOTUS | LTS0191787 |
| wikiData | Q105122257 |