[(1S,2S,3S,4aS,5R,8aS)-3-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
| Internal ID | cda5fa91-31bc-4179-8a97-130dc4653504 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4aS,5R,8aS)-3-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(CC2(C(C1(C)CO)CCC(=C)C2CCC3=CC(=O)OC3)C)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1[C@H](C[C@@]2([C@@H]([C@@]1(C)CO)CCC(=C)[C@H]2CCC3=CC(=O)OC3)C)O |
| InChI | InChI=1S/C25H36O6/c1-6-15(2)23(29)31-22-19(27)12-24(4)18(9-8-17-11-21(28)30-13-17)16(3)7-10-20(24)25(22,5)14-26/h6,11,18-20,22,26-27H,3,7-10,12-14H2,1-2,4-5H3/b15-6-/t18-,19+,20+,22-,24+,25-/m1/s1 |
| InChI Key | URUJNQASZVVYAZ-JIKXXMBVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4aS,5R,8aS)-3-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/76e32eb0-84f5-11ee-8fc9-41b936013d54.jpg "2D Structure of [(1S,2S,3S,4aS,5R,8aS)-3-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-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 | 99.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.22% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.53% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.25% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.69% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.27% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.88% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.06% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.72% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.01% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.93% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.16% | 95.50% |
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.
| Gutierrezia solbrigii |
| PubChem | 163051579 |
| LOTUS | LTS0040831 |
| wikiData | Q105278046 |