2-[4-(4a,5,9a-trihydroxy-3,6,9-trimethyl-5a,6,7,8,8a,9-hexahydro-2H-cyclopenta[g]chromen-5-yl)-3-methyl-4-oxobutyl]-3-methyl-2H-furan-5-one
| Internal ID | 8c236ef9-9d19-4044-9eb5-a8cd0735872f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 2-[4-(4a,5,9a-trihydroxy-3,6,9-trimethyl-5a,6,7,8,8a,9-hexahydro-2H-cyclopenta[g]chromen-5-yl)-3-methyl-4-oxobutyl]-3-methyl-2H-furan-5-one |
| SMILES (Canonical) | CC1CCC2C1C(C3(C=C(COC3(C2C)O)C)O)(C(=O)C(C)CCC4C(=CC(=O)O4)C)O |
| SMILES (Isomeric) | CC1CCC2C1C(C3(C=C(COC3(C2C)O)C)O)(C(=O)C(C)CCC4C(=CC(=O)O4)C)O |
| InChI | InChI=1S/C25H36O7/c1-13-11-23(28)24(29,22(27)15(3)7-9-19-16(4)10-20(26)32-19)21-14(2)6-8-18(21)17(5)25(23,30)31-12-13/h10-11,14-15,17-19,21,28-30H,6-9,12H2,1-5H3 |
| InChI Key | IRUOSHOFHYFMEB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O7 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 2-[4-(4a,5,9a-trihydroxy-3,6,9-trimethyl-5a,6,7,8,8a,9-hexahydro-2H-cyclopenta[g]chromen-5-yl)-3-methyl-4-oxobutyl]-3-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/660cf5e0-82ec-11ee-83ea-f1ce414dd482.jpg "2D Structure of 2-[4-(4a,5,9a-trihydroxy-3,6,9-trimethyl-5a,6,7,8,8a,9-hexahydro-2H-cyclopenta[g]chromen-5-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 | 94.72% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.24% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.45% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.71% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.01% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.77% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.61% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.53% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.51% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.05% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.19% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.46% | 93.04% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.86% | 90.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.34% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.19% | 91.19% |
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 | 85141729 |
| LOTUS | LTS0164058 |
| wikiData | Q104888352 |