(1S,3R,3aR,4S,4aS,7S,7aR,8aR)-3a-hydroxy-1-[[(1R,5S)-5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl]methyl]-1,4,7-trimethyl-3-(2-methylprop-1-enyl)-3,4,4a,5,6,7,7a,8a-octahydrocyclopenta[f][2]benzofuran-8-one
| Internal ID | 06e70d80-2abd-41e7-b4b9-0f22c3ac76ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3R,3aR,4S,4aS,7S,7aR,8aR)-3a-hydroxy-1-[[(1R,5S)-5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl]methyl]-1,4,7-trimethyl-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)CC4C(C=C(C4=O)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@@H]1C(=O)[C@H]3[C@](O[C@@H]([C@]3([C@H]2C)O)C=C(C)C)(C)C[C@@H]4[C@H](C=C(C4=O)C)O |
| InChI | InChI=1S/C25H36O5/c1-12(2)9-19-25(29)15(5)16-8-7-13(3)20(16)22(28)23(25)24(6,30-19)11-17-18(26)10-14(4)21(17)27/h9-10,13,15-20,23,26,29H,7-8,11H2,1-6H3/t13-,15-,16-,17+,18-,19+,20+,23-,24-,25-/m0/s1 |
| InChI Key | ALKDOXASAABMJJ-HPXJQAEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (1S,3R,3aR,4S,4aS,7S,7aR,8aR)-3a-hydroxy-1-[[(1R,5S)-5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl]methyl]-1,4,7-trimethyl-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/b74ede60-8442-11ee-9014-f5f9fb756c20.jpg "2D Structure of (1S,3R,3aR,4S,4aS,7S,7aR,8aR)-3a-hydroxy-1-[[(1R,5S)-5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl]methyl]-1,4,7-trimethyl-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 | 96.94% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.15% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.95% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.25% | 86.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.51% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.08% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.95% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.75% | 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 | 52937183 |
| LOTUS | LTS0184622 |
| wikiData | Q104914170 |