[(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 4-hydroxybenzoate
| Internal ID | 7743e092-bc80-42cd-badc-44fedf14b563 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | CC(C)C1(CCC2(C1C(CC3(C(C2)O3)C)OC(=O)C4=CC=C(C=C4)O)C)O |
| SMILES (Isomeric) | CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@H](C2)O3)C)OC(=O)C4=CC=C(C=C4)O)C)O |
| InChI | InChI=1S/C22H30O5/c1-13(2)22(25)10-9-20(3)12-17-21(4,27-17)11-16(18(20)22)26-19(24)14-5-7-15(23)8-6-14/h5-8,13,16-18,23,25H,9-12H2,1-4H3/t16-,17-,18+,20+,21+,22+/m0/s1 |
| InChI Key | NZRACXOBLXBSFK-IVDWBNGSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/88422840-85c4-11ee-8609-9b5323ae0958.jpg "2D Structure of [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 93.69% | 94.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.27% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.74% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.32% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.23% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.78% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.28% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.09% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.56% | 94.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.85% | 97.79% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.75% | 97.53% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.44% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.40% | 90.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.81% | 85.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.76% | 91.49% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.29% | 94.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.13% | 97.14% |
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 communis |
| Ferula elaeochytris |
| Ferula jaeschkeana |
| Ferula orientalis |
| PubChem | 10237282 |
| LOTUS | LTS0076037 |
| wikiData | Q105188400 |