(7S,8R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one
| Internal ID | d43392cf-2305-4b25-a7bc-d51c22323089 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (7S,8R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H27ClO4/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-27-16)19(10-15(4)24)22(5,26)21(25)20(17)23/h7-9,11-13,19,26H,6,10H2,1-5H3/b8-7+,14-9+/t13-,19-,22+/m1/s1 |
| InChI Key | QEPMTPAOVMUVBT-VUBBCTDGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H27ClO4 |
| Molecular Weight | 390.90 g/mol |
| Exact Mass | 390.1597870 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (7S,8R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/6e73d370-8461-11ee-bba0-f30acc46e8f0.jpg "2D Structure of (7S,8R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one")
| 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 | 98.12% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.61% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.49% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.22% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.21% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.22% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.45% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.21% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.69% | 96.61% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.54% | 85.30% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.25% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.89% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.43% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.21% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.86% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.34% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.20% | 94.80% |
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 | 162973365 |
| LOTUS | LTS0072575 |
| wikiData | Q105219329 |