2-[(2R,4S,4aR,8aR)-4-acetyloxy-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
| Internal ID | 211249ad-e93a-4869-b408-2681969f84ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 2-[(2R,4S,4aR,8aR)-4-acetyloxy-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC(=O)OC1CC(CC2(C1(CCCC2=C)C)O)C(=C)C(=O)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H](C[C@@]2([C@@]1(CCCC2=C)C)O)C(=C)C(=O)O |
| InChI | InChI=1S/C17H24O5/c1-10-6-5-7-16(4)14(22-12(3)18)8-13(9-17(10,16)21)11(2)15(19)20/h13-14,21H,1-2,5-9H2,3-4H3,(H,19,20)/t13-,14+,16-,17-/m1/s1 |
| InChI Key | GRAPHCHSEGTYRN-YALNPMBYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 2-[(2R,4S,4aR,8aR)-4-acetyloxy-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/18a3e2c0-8444-11ee-9114-3da0698a45fa.jpg "2D Structure of 2-[(2R,4S,4aR,8aR)-4-acetyloxy-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic 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 | 95.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.13% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.83% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.21% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.68% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.64% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.09% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.31% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.61% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.38% | 100.00% |
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.
| Artemisia biennis |
| PubChem | 162854248 |
| LOTUS | LTS0195851 |
| wikiData | Q105015665 |