2-[4-(4,8a-dihydroxy-2,2,5,8-tetramethyl-4a,5,6,7,7a,8-hexahydrocyclopenta[f][1]benzofuran-4-yl)-3-methyl-4-oxobutyl]-3-methyl-2H-furan-5-one
| Internal ID | c30914c4-57b1-4e39-8a38-f4285f53b5b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 2-[4-(4,8a-dihydroxy-2,2,5,8-tetramethyl-4a,5,6,7,7a,8-hexahydrocyclopenta[f][1]benzofuran-4-yl)-3-methyl-4-oxobutyl]-3-methyl-2H-furan-5-one |
| SMILES (Canonical) | CC1CCC2C1C(C3=CC(OC3(C2C)O)(C)C)(C(=O)C(C)CCC4C(=CC(=O)O4)C)O |
| SMILES (Isomeric) | CC1CCC2C1C(C3=CC(OC3(C2C)O)(C)C)(C(=O)C(C)CCC4C(=CC(=O)O4)C)O |
| InChI | InChI=1S/C25H36O6/c1-13-7-9-17-16(4)25(29)19(12-23(5,6)31-25)24(28,21(13)17)22(27)14(2)8-10-18-15(3)11-20(26)30-18/h11-14,16-18,21,28-29H,7-10H2,1-6H3 |
| InChI Key | CZSWARCYWCYVPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 2-[4-(4,8a-dihydroxy-2,2,5,8-tetramethyl-4a,5,6,7,7a,8-hexahydrocyclopenta[f][1]benzofuran-4-yl)-3-methyl-4-oxobutyl]-3-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/699d1a80-81cf-11ee-ac99-d1c091e6b22c.jpg "2D Structure of 2-[4-(4,8a-dihydroxy-2,2,5,8-tetramethyl-4a,5,6,7,7a,8-hexahydrocyclopenta[f][1]benzofuran-4-yl)-3-methyl-4-oxobutyl]-3-methyl-2H-furan-5-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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.47% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.90% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.81% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.83% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.10% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.75% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.88% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.11% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.59% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.28% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.23% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.13% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.23% | 86.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.65% | 97.14% |
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 | 72748201 |
| LOTUS | LTS0207271 |
| wikiData | Q104888534 |