(1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
| Internal ID | 37818811-47e7-429b-9e15-4fa58766f828 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O6/c1-11-8-20(10-21)9-12(11)7-13(22)14(20)18(2)5-4-6-19(3,17(25)26)15(18)16(23)24/h10,12,14-15H,1,4-9H2,2-3H3,(H,23,24)(H,25,26)/t12-,14+,15+,18+,19-,20-/m1/s1 |
| InChI Key | UICRIZKNKXCEMT-JBNFOXMESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a3ce6580-8542-11ee-80ae-9766eefa8083.jpg "2D Structure of (1R,2S,3S)-3-[(1R,2S,5S)-1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl]-1,3-dimethylcyclohexane-1,2-dicarboxylic 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.74% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.41% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.99% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.97% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.19% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.96% | 93.00% |
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 | 163090633 |
| LOTUS | LTS0031756 |
| wikiData | Q105273235 |