2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
| Internal ID | 1e725ccc-4c36-47b8-930a-5b1eda9335ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC12CCCC(=C)C1CC(CC2)(C(=C)C(=O)O)O |
| SMILES (Isomeric) | C[C@]12CCCC(=C)[C@@H]1C[C@@](CC2)(C(=C)C(=O)O)O |
| InChI | InChI=1S/C15H22O3/c1-10-5-4-6-14(3)7-8-15(18,9-12(10)14)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14+,15-/m0/s1 |
| InChI Key | WQMBCGHXXVLQTE-CFVMTHIKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.00 |
| 7-Hydroxy--costic acid |
| MEGxp0_001588 |
| ACon1_000277 |
| CHEBI:182363 |
| AKOS040739221 |
| NCGC00180717-01 |
| NCGC00180717-02 |
| BRD-K66971395-001-01-9 |
![2D Structure of 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0c296c00-832e-11ee-a43b-496a06f5110d.jpg "2D Structure of 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.03% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.43% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.62% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.22% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.73% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.05% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.24% | 95.50% |
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.
| Podolepis hieracioides |
| PubChem | 23757244 |
| LOTUS | LTS0083005 |
| wikiData | Q105310848 |