6-acetyl-6-benzoyl-8-hydroxy-8a-(2-hydroxypropan-2-yl)-2,8-dimethyl-7-oxo-3,4,5,5a-tetrahydro-2H-cyclopenta[b]oxepine-4-carboxylic acid
| Internal ID | 81d8672e-c39f-440d-b018-722fc09b641e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-acetyl-6-benzoyl-8-hydroxy-8a-(2-hydroxypropan-2-yl)-2,8-dimethyl-7-oxo-3,4,5,5a-tetrahydro-2H-cyclopenta[b]oxepine-4-carboxylic acid |
| SMILES (Canonical) | CC1CC(CC2C(C(=O)C(C2(O1)C(C)(C)O)(C)O)(C(=O)C)C(=O)C3=CC=CC=C3)C(=O)O |
| SMILES (Isomeric) | CC1CC(CC2C(C(=O)C(C2(O1)C(C)(C)O)(C)O)(C(=O)C)C(=O)C3=CC=CC=C3)C(=O)O |
| InChI | InChI=1S/C24H30O8/c1-13-11-16(19(27)28)12-17-23(14(2)25,18(26)15-9-7-6-8-10-15)20(29)22(5,31)24(17,32-13)21(3,4)30/h6-10,13,16-17,30-31H,11-12H2,1-5H3,(H,27,28) |
| InChI Key | PCHORUFZBQUURI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of 6-acetyl-6-benzoyl-8-hydroxy-8a-(2-hydroxypropan-2-yl)-2,8-dimethyl-7-oxo-3,4,5,5a-tetrahydro-2H-cyclopenta[b]oxepine-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/68b3c6b0-850a-11ee-a54b-b72c4e11f27d.jpg "2D Structure of 6-acetyl-6-benzoyl-8-hydroxy-8a-(2-hydroxypropan-2-yl)-2,8-dimethyl-7-oxo-3,4,5,5a-tetrahydro-2H-cyclopenta[b]oxepine-4-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.02% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.01% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.42% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.84% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.46% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.08% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.93% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.19% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.76% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.56% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.57% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.46% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.05% | 97.09% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 81.94% | 81.29% |
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.
| Hypericum geminiflorum |
| PubChem | 162850843 |
| LOTUS | LTS0070268 |
| wikiData | Q104667783 |