(9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) 2-(8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)propanoate
| Internal ID | f0ba55d7-fa7f-48ac-8155-854b73611a11 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) 2-(8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)propanoate |
| SMILES (Canonical) | CC1CCCC2C1(C=C(C(=O)C2)C(C)C(=O)OC3C4=C(C(=O)OC4(CC5C3(C(CCC5)C)C)O)C)C |
| SMILES (Isomeric) | CC1CCCC2C1(C=C(C(=O)C2)C(C)C(=O)OC3C4=C(C(=O)OC4(CC5C3(C(CCC5)C)C)O)C)C |
| InChI | InChI=1S/C30H42O6/c1-16-9-7-11-20-13-23(31)22(15-28(16,20)5)18(3)26(32)35-25-24-19(4)27(33)36-30(24,34)14-21-12-8-10-17(2)29(21,25)6/h15-18,20-21,25,34H,7-14H2,1-6H3 |
| InChI Key | DASNIXBCYXERSH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O6 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) 2-(8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a36f3390-873a-11ee-99a8-0dbe9f319fb5.jpg "2D Structure of (9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) 2-(8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)propanoate")
| 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 | 96.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.89% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.32% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.87% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.65% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.09% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.61% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.47% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.28% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.47% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.15% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.09% | 96.47% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.55% | 92.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.01% | 83.00% |
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.
| Ligularia virgaurea |
| PubChem | 163004835 |
| LOTUS | LTS0126806 |
| wikiData | Q104973905 |