[5'-(Furan-3-yl)-8-hydroxy-8a-(hydroxymethyl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]methyl acetate
| Internal ID | 0b0b3a97-b41a-4c14-8071-8fae58672250 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [5'-(furan-3-yl)-8-hydroxy-8a-(hydroxymethyl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]methyl acetate |
| SMILES (Canonical) | CC1CC(C2(C(C13CC(OC3=O)C4=COC=C4)CCC=C2COC(=O)C)CO)O |
| SMILES (Isomeric) | CC1CC(C2(C(C13CC(OC3=O)C4=COC=C4)CCC=C2COC(=O)C)CO)O |
| InChI | InChI=1S/C22H28O7/c1-13-8-19(25)22(12-23)16(11-28-14(2)24)4-3-5-18(22)21(13)9-17(29-20(21)26)15-6-7-27-10-15/h4,6-7,10,13,17-19,23,25H,3,5,8-9,11-12H2,1-2H3 |
| InChI Key | TUNYAQLSSZEZSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [5'-(Furan-3-yl)-8-hydroxy-8a-(hydroxymethyl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/53cc1560-8646-11ee-aa78-4781ee6d4401.jpg "2D Structure of [5'-(Furan-3-yl)-8-hydroxy-8a-(hydroxymethyl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.84% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.89% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.49% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.27% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.42% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.32% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.91% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.78% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.56% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.17% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.92% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.50% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.22% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.51% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.44% | 99.17% |
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 maghrebinum |
| PubChem | 85199548 |
| LOTUS | LTS0074469 |
| wikiData | Q104665468 |