(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid
| Internal ID | c683d882-f559-4524-882d-6a9432a6c382 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O7/c1-7-12(2)19(25)29-22(6,20(26)27)16-11-21(5)13(3)18(28-14(4)23)9-8-15(21)10-17(16)24/h10-13,18H,7-9H2,1-6H3,(H,26,27)/t12-,13+,18+,21-,22-/m1/s1 |
| InChI Key | DSNWNSUDTKYKHT-GJNYGTNHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d3ff7fa0-853b-11ee-b1be-05a60856adb6.jpg "2D Structure of (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.04% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.88% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.05% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.50% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.53% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.28% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.74% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.89% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.86% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.07% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.09% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.08% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.03% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.36% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.05% | 97.50% |
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.
| Ligularia przewalskii |
| PubChem | 163004685 |
| LOTUS | LTS0220845 |
| wikiData | Q104987918 |