4-[2-(8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)propanoyl]-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
| Internal ID | 1432b94d-de90-4564-956c-9350178a876a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Retinoids |
| IUPAC Name | 4-[2-(8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)propanoyl]-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1CCCC2C1(C=C(C(=O)C2)C(C)C(=O)C3C4=C(C(=O)OC4(CC5C3(C(CCC5)C)C)O)C)C |
| SMILES (Isomeric) | CC1CCCC2C1(C=C(C(=O)C2)C(C)C(=O)C3C4=C(C(=O)OC4(CC5C3(C(CCC5)C)C)O)C)C |
| InChI | InChI=1S/C30H42O5/c1-16-9-7-11-20-13-23(31)22(15-28(16,20)5)18(3)26(32)25-24-19(4)27(33)35-30(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 | GWHMEAPEDZSTOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O5 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of 4-[2-(8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)propanoyl]-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/39856620-869e-11ee-bd7e-a14ae8b35338.jpg "2D Structure of 4-[2-(8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)propanoyl]-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one")
| 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 | 94.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.96% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.99% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.97% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.50% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.18% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.10% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.44% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.94% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.35% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.21% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.12% | 86.33% |
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 | 74340728 |
| LOTUS | LTS0081569 |
| wikiData | Q105022380 |