(1R,4aS,6aS,7R,9aS)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid
| Internal ID | 2e8b28e1-8e10-4bc1-b4ff-a43fb74d2b26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,4aS,6aS,7R,9aS)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17ClO5/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,20H,5-6H2,1-2H3,(H,17,18)/t8-,10-,11+,14+,15-/m0/s1 |
| InChI Key | JIBVJJZCSYJNBC-GVMTXOEMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H17ClO5 |
| Molecular Weight | 312.74 g/mol |
| Exact Mass | 312.0764513 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (1R,4aS,6aS,7R,9aS)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ef5e6290-84a5-11ee-983e-798856c9d57b.jpg "2D Structure of (1R,4aS,6aS,7R,9aS)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.33% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.66% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.96% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.93% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.85% | 86.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.58% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.74% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.27% | 93.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.06% | 96.77% |
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.
| There are no matching plants. |
| PubChem | 162978364 |
| LOTUS | LTS0037193 |
| wikiData | Q105128901 |