methyl 8-hydroxy-5-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
| Internal ID | 7551e74c-fc82-466d-a4b9-bad044a4b5ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 8-hydroxy-5-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | CC1CC(C2(C(CCCC2C1(C)CC(C3=CC(=O)OC3)O)C(=O)OC)C)O |
| SMILES (Isomeric) | CC1CC(C2(C(CCCC2C1(C)CC(C3=CC(=O)OC3)O)C(=O)OC)C)O |
| InChI | InChI=1S/C21H32O6/c1-12-8-17(23)21(3)14(19(25)26-4)6-5-7-16(21)20(12,2)10-15(22)13-9-18(24)27-11-13/h9,12,14-17,22-23H,5-8,10-11H2,1-4H3 |
| InChI Key | BDMPRXRGZXNSLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of methyl 8-hydroxy-5-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5a9e0900-85f4-11ee-b81c-a194ad5be6bd.jpg "2D Structure of methyl 8-hydroxy-5-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.59% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.30% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.87% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.55% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.46% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.42% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.99% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.86% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.32% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.26% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.36% | 95.56% |
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.
| Ajuga taiwanensis |
| PubChem | 72957930 |
| LOTUS | LTS0240184 |
| wikiData | Q104924435 |