(4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
| Internal ID | e2f30798-c5b6-4b9b-a107-d3d82bc95ad7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1=C2CC3C(CCCC3(C)O)(CC2OC1=O)C |
| SMILES (Isomeric) | CC1=C2C[C@@H]3[C@](CCC[C@]3(C)O)(C[C@@H]2OC1=O)C |
| InChI | InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h11-12,17H,4-8H2,1-3H3/t11-,12+,14+,15-/m0/s1 |
| InChI Key | MRZXHHLSYHIZNO-MXYBEHONSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4ar5s8ar9as-5-hydroxy-358a-trimethyl-4a67899a-hexahydro-4h-benzof1benzofuran-2-one.jpg "2D Structure of (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.96% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.81% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.46% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.68% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.20% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.43% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.23% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.92% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.70% | 93.03% |
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.
| Chloranthus serratus |
| PubChem | 57409864 |
| LOTUS | LTS0221082 |
| wikiData | Q105171027 |