methyl 5,6,8a-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4,4a,6,7-tetrahydro-3H-naphthalene-1-carboxylate
| Internal ID | 3964c861-4f4b-4c18-bf2c-609befbb3a10 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 5,6,8a-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4,4a,6,7-tetrahydro-3H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC1CC(=O)C2(C(C1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)OC)C |
| SMILES (Isomeric) | CC1CC(=O)C2(C(C1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)OC)C |
| InChI | InChI=1S/C21H28O5/c1-13-10-17(22)21(3)15(19(24)25-4)6-5-7-16(21)20(13,2)9-8-14-11-18(23)26-12-14/h6,11,13,16H,5,7-10,12H2,1-4H3 |
| InChI Key | JIQFBMQXZGTZHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of methyl 5,6,8a-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4,4a,6,7-tetrahydro-3H-naphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/99173bf0-822b-11ee-ad9c-df0f9d07b2ae.jpg "2D Structure of methyl 5,6,8a-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4,4a,6,7-tetrahydro-3H-naphthalene-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.92% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.89% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.63% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.89% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.44% | 95.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.33% | 85.30% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.05% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.36% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.19% | 97.50% |
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.
| Pulicaria wightiana |
| PubChem | 162999029 |
| LOTUS | LTS0199230 |
| wikiData | Q105129263 |