[(7R,8S,8aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
| Internal ID | 174646e6-3da0-4893-a318-f9879b083464 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | [(7R,8S,8aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(C2CO1)OC(=O)C)(C)O)Cl |
| SMILES (Isomeric) | CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]([C@H]([C@@H]2CO1)OC(=O)C)(C)O)Cl |
| InChI | InChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17+,20-,21-/m0/s1 |
| InChI Key | MMOJJYPBNVVCGY-VVLSBDBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H27ClO5 |
| Molecular Weight | 394.90 g/mol |
| Exact Mass | 394.1547017 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [(7R,8S,8aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/00f8a900-84e9-11ee-8da4-d57d99cece7e.jpg "2D Structure of [(7R,8S,8aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.30% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.10% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.60% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.40% | 96.77% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.39% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.61% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.42% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.69% | 85.30% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.50% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.32% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.03% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.53% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.62% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.05% | 90.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.52% | 90.00% |
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.
| There are no matching plants. |
| PubChem | 163034319 |
| LOTUS | LTS0136520 |
| wikiData | Q105167940 |