(3S,5R)-3,9-dihydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one
| Internal ID | 8df14cde-f249-48d4-b6d1-9c31cdc954f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3S,5R)-3,9-dihydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1CCCC2=C(C3=C(C(=C12)C)C(C(=O)O3)(C)O)O |
| SMILES (Isomeric) | C[C@@H]1CCCC2=C(C3=C(C(=C12)C)[C@](C(=O)O3)(C)O)O |
| InChI | InChI=1S/C15H18O4/c1-7-5-4-6-9-10(7)8(2)11-13(12(9)16)19-14(17)15(11,3)18/h7,16,18H,4-6H2,1-3H3/t7-,15+/m1/s1 |
| InChI Key | PEUSPOKFWAPKRH-MLXNANBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (3S,5R)-3,9-dihydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s5r-39-dihydroxy-345-trimethyl-5678-tetrahydrobenzof1benzofuran-2-one.jpg "2D Structure of (3S,5R)-3,9-dihydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[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 | 96.92% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.74% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.34% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.00% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.80% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.29% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.13% | 100.00% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 83.94% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.35% | 93.04% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 81.22% | 94.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.12% | 86.33% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 80.84% | 95.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.21% | 90.08% |
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.
| Psacalium decompositum |
| PubChem | 162905965 |
| LOTUS | LTS0081417 |
| wikiData | Q105207370 |