[(1R,3R,4R,4aS,7S,8S,8aS)-7,8-dihydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5,6,7-hexahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate
| Internal ID | d05e5fb3-ade9-44e8-ba5d-99e9e7f80576 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,3R,4R,4aS,7S,8S,8aS)-7,8-dihydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5,6,7-hexahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O6/c1-7-15(2)22(28)31-20-12-16(3)23(4,11-10-17-13-21(27)30-14-17)18-8-9-19(26)25(6,29)24(18,20)5/h7,13,16,18-20,26,29H,8-12,14H2,1-6H3/b15-7-/t16-,18+,19+,20-,23-,24+,25-/m1/s1 |
| InChI Key | RGOXTOCQSIKRJN-ZDZIVQLLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O6 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,4R,4aS,7S,8S,8aS)-7,8-dihydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5,6,7-hexahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/84be4820-85c0-11ee-8dfa-392aa8357ede.jpg "2D Structure of [(1R,3R,4R,4aS,7S,8S,8aS)-7,8-dihydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5,6,7-hexahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate")
| 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 | 99.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.34% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.87% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.32% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.93% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.66% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.19% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.47% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.09% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.72% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.00% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.94% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.59% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.50% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.48% | 94.45% |
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 | 163017678 |
| LOTUS | LTS0075595 |
| wikiData | Q105235987 |