2-[(5R,8S,8aR)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid
| Internal ID | 53f4dc9e-3976-463e-a911-63d4dffadf51 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | 2-[(5R,8S,8aR)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC1CCC(CC2=C(C(=O)CC12O)C)C(=C)C(=O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@]12O)C)C(=C)C(=O)O |
| InChI | InChI=1S/C15H20O4/c1-8-4-5-11(9(2)14(17)18)6-12-10(3)13(16)7-15(8,12)19/h8,11,19H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,15+/m0/s1 |
| InChI Key | PITQNBJHXKODTD-IYYOCNSZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 2-[(5R,8S,8aR)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/2-5r8s8ar-8a-hydroxy-38-dimethyl-2-oxo-145678-hexahydroazulen-5-ylprop-2-enoic-acid.jpg "2D Structure of 2-[(5R,8S,8aR)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.49% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.43% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.97% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.47% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.26% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.37% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.20% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.64% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.16% | 97.25% |
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 rupestris |
| PubChem | 91668306 |
| NPASS | NPC472013 |
| ChEMBL | CHEMBL3325481 |
| LOTUS | LTS0213895 |
| wikiData | Q105209715 |