(6aS,7R,8S,10aS)-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
| Internal ID | 57bc3e21-e88f-48c4-9d84-d486e4756729 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (6aS,7R,8S,10aS)-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one |
| SMILES (Canonical) | CC1CCC23COC(=O)C2=CCCC3C1(C)CCC4=CC(=O)OC4 |
| SMILES (Isomeric) | C[C@H]1CC[C@@]23COC(=O)C2=CCC[C@H]3[C@]1(C)CCC4=CC(=O)OC4 |
| InChI | InChI=1S/C20H26O4/c1-13-6-9-20-12-24-18(22)15(20)4-3-5-16(20)19(13,2)8-7-14-10-17(21)23-11-14/h4,10,13,16H,3,5-9,11-12H2,1-2H3/t13-,16-,19+,20+/m0/s1 |
| InChI Key | JPADNOYXVVHBCB-DYLQCGAMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (6aS,7R,8S,10aS)-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/cfb50c30-86d8-11ee-a660-99acd8be7238.jpg "2D Structure of (6aS,7R,8S,10aS)-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.79% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.75% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.27% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.19% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.26% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.82% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.77% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.46% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.24% | 93.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.98% | 96.61% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.57% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.35% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.05% | 97.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.54% | 93.04% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.52% | 96.25% |
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.
| Gutierrezia texana |
| PubChem | 13857181 |
| LOTUS | LTS0075390 |
| wikiData | Q105132615 |