[(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate
| Internal ID | a4004578-67ca-41ec-9429-345733db3a8f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC(C)C1C(CC(=C)C2CCC(C2C1O)(C)O)OC(=O)C=CC3=CC=CC=C3 |
| SMILES (Isomeric) | CC(C)[C@@H]1[C@@H](CC(=C)[C@@H]2CC[C@]([C@H]2[C@@H]1O)(C)O)OC(=O)/C=C/C3=CC=CC=C3 |
| InChI | InChI=1S/C24H32O4/c1-15(2)21-19(28-20(25)11-10-17-8-6-5-7-9-17)14-16(3)18-12-13-24(4,27)22(18)23(21)26/h5-11,15,18-19,21-23,26-27H,3,12-14H2,1-2,4H3/b11-10+/t18-,19+,21+,22+,23+,24-/m0/s1 |
| InChI Key | GDRDWAUHXYRKLN-PVBQXLRHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c3be41a0-8658-11ee-b2f3-555fbe2f062a.jpg "2D Structure of [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate")
| 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 | 97.88% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.48% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.61% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.12% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.05% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.47% | 94.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.40% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.34% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.34% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 87.26% | 97.50% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.49% | 94.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.16% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.11% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.54% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.31% | 95.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.29% | 95.00% |
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.
| Echinacea purpurea |
| PubChem | 10362612 |
| LOTUS | LTS0152185 |
| wikiData | Q105006897 |