[(5R,10aS)-9-formyl-10a-methyl-3-propan-2-yl-3a,4,5,7,8,10-hexahydro-1H-benzo[f]azulen-5-yl] acetate
| Internal ID | f209a1c6-17c0-44c8-b5df-908f0111ff6b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(5R,10aS)-9-formyl-10a-methyl-3-propan-2-yl-3a,4,5,7,8,10-hexahydro-1H-benzo[f]azulen-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O3/c1-13(2)16-8-9-21(4)11-18-15(12-22)6-5-7-17(18)20(10-19(16)21)24-14(3)23/h7-8,12-13,19-20H,5-6,9-11H2,1-4H3/t19?,20-,21+/m1/s1 |
| InChI Key | PFCUJCKUUCABGO-JUODMZLFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [(5R,10aS)-9-formyl-10a-methyl-3-propan-2-yl-3a,4,5,7,8,10-hexahydro-1H-benzo[f]azulen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5r10as-9-formyl-10a-methyl-3-propan-2-yl-3a457810-hexahydro-1h-benzofazulen-5-yl-acetate.jpg "2D Structure of [(5R,10aS)-9-formyl-10a-methyl-3-propan-2-yl-3a,4,5,7,8,10-hexahydro-1H-benzo[f]azulen-5-yl] acetate")
| 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 | 97.79% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.21% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.78% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.75% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.42% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.51% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.85% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.34% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.81% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.69% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.55% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.26% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 163194523 |
| LOTUS | LTS0221574 |
| wikiData | Q105207640 |