(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-[(4R)-4-hydroxy-2-oxopentyl]-7-methyl-8H-isochromen-6-one
| Internal ID | 068ab5cc-1ae2-4218-89a6-0466307eafb5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-[(4R)-4-hydroxy-2-oxopentyl]-7-methyl-8H-isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H31ClO5/c1-6-14(2)9-15(3)7-8-18-12-19-20(13-30-18)21(11-17(27)10-16(4)26)24(5,29)23(28)22(19)25/h7-9,12-14,16,21,26,29H,6,10-11H2,1-5H3/b8-7+,15-9+/t14-,16+,21-,24-/m0/s1 |
| InChI Key | MSBQTVXNYIKLFR-YMPLUCSRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H31ClO5 |
| Molecular Weight | 435.00 g/mol |
| Exact Mass | 434.1860018 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-[(4R)-4-hydroxy-2-oxopentyl]-7-methyl-8H-isochromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/3b15b1c0-8646-11ee-8049-ed98b5a2c9ee.jpg "2D Structure of (7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-[(4R)-4-hydroxy-2-oxopentyl]-7-methyl-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 | 97.85% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.85% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.49% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.07% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.62% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.41% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.88% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.64% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.92% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.64% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.29% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.29% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.98% | 96.61% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.77% | 89.50% |
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 | 162866144 |
| LOTUS | LTS0166235 |
| wikiData | Q105171078 |