[(3R,3aS,4R,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] 4-hydroxybenzoate
| Internal ID | feb5dbe5-7d96-46df-84aa-f9a70ae5be74 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(3R,3aS,4R,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | CC1=CC(C2C(CCC2(C(C)C)O)(CC1=O)C)OC(=O)C3=CC=C(C=C3)O |
| SMILES (Isomeric) | CC1=C[C@H]([C@@H]2[C@](CC[C@]2(C(C)C)O)(CC1=O)C)OC(=O)C3=CC=C(C=C3)O |
| InChI | InChI=1S/C22H28O5/c1-13(2)22(26)10-9-21(4)12-17(24)14(3)11-18(19(21)22)27-20(25)15-5-7-16(23)8-6-15/h5-8,11,13,18-19,23,26H,9-10,12H2,1-4H3/t18-,19-,21-,22-/m1/s1 |
| InChI Key | IUZVQQNKQMFGQK-UGESXGAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O5 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(3R,3aS,4R,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e5cfa530-8546-11ee-8a5b-3d227fe938f6.jpg "2D Structure of [(3R,3aS,4R,8aR)-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] 4-hydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.91% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.90% | 90.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.30% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.39% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.45% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.90% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.83% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.69% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.68% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.06% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.56% | 97.09% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.33% | 94.97% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.17% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.78% | 90.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.64% | 93.99% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.22% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.17% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.84% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.48% | 93.04% |
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.
| Ferula lancerotensis |
| PubChem | 162933961 |
| LOTUS | LTS0153675 |
| wikiData | Q105120943 |