3a-Hydroxy-1,4,7-trimethyl-1-[2-(3-methylfuran-2-yl)ethyl]-3-(2-methylprop-1-enyl)-3,4,4a,5,6,7,7a,8a-octahydrocyclopenta[f][2]benzofuran-8-one
| Internal ID | 843acf82-20cf-403a-80b4-c18f49c6064d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3a-hydroxy-1,4,7-trimethyl-1-[2-(3-methylfuran-2-yl)ethyl]-3-(2-methylprop-1-enyl)-3,4,4a,5,6,7,7a,8a-octahydrocyclopenta[f][2]benzofuran-8-one |
| SMILES (Canonical) | CC1CCC2C1C(=O)C3C(OC(C3(C2C)O)C=C(C)C)(C)CCC4=C(C=CO4)C |
| SMILES (Isomeric) | CC1CCC2C1C(=O)C3C(OC(C3(C2C)O)C=C(C)C)(C)CCC4=C(C=CO4)C |
| InChI | InChI=1S/C25H36O4/c1-14(2)13-20-25(27)17(5)18-8-7-16(4)21(18)22(26)23(25)24(6,29-20)11-9-19-15(3)10-12-28-19/h10,12-13,16-18,20-21,23,27H,7-9,11H2,1-6H3 |
| InChI Key | HLAZCJDVEHCLSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 3a-Hydroxy-1,4,7-trimethyl-1-[2-(3-methylfuran-2-yl)ethyl]-3-(2-methylprop-1-enyl)-3,4,4a,5,6,7,7a,8a-octahydrocyclopenta[f][2]benzofuran-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/622fe0c0-86ef-11ee-b1ed-ebf67a672b5b.jpg "2D Structure of 3a-Hydroxy-1,4,7-trimethyl-1-[2-(3-methylfuran-2-yl)ethyl]-3-(2-methylprop-1-enyl)-3,4,4a,5,6,7,7a,8a-octahydrocyclopenta[f][2]benzofuran-8-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 | 97.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 95.24% | 89.76% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.42% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.21% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.27% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.57% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.78% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.68% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.50% | 97.09% |
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.
| Leucosceptrum canum |
| PubChem | 75235409 |
| LOTUS | LTS0184386 |
| wikiData | Q105030058 |