(6aS,8R,9S,9aS)-5-chloro-8-hydroxy-8-[(2R,3S)-3-hydroxybutan-2-yl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid
| Internal ID | e4297ce9-3da9-43e5-a85a-12083b2644b3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aS,8R,9S,9aS)-5-chloro-8-hydroxy-8-[(2R,3S)-3-hydroxybutan-2-yl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29ClO8/c1-10(12(3)25)6-7-14-8-15-16(9-31-14)17-18(21(28)29)23(30,11(2)13(4)26)32-22(17,5)20(27)19(15)24/h6-13,17-18,25-26,30H,1-5H3,(H,28,29)/b7-6+/t10-,11-,12-,13+,17-,18-,22+,23-/m1/s1 |
| InChI Key | XRAUZMCPLQFGLF-CLVZEGMQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H29ClO8 |
| Molecular Weight | 468.90 g/mol |
| Exact Mass | 468.1550956 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (6aS,8R,9S,9aS)-5-chloro-8-hydroxy-8-[(2R,3S)-3-hydroxybutan-2-yl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7257a3c0-85ea-11ee-8ec3-039518e414c8.jpg "2D Structure of (6aS,8R,9S,9aS)-5-chloro-8-hydroxy-8-[(2R,3S)-3-hydroxybutan-2-yl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.52% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.02% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.91% | 94.62% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.04% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.64% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.10% | 95.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.67% | 85.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.80% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.80% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.39% | 94.45% |
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 | 163194651 |
| LOTUS | LTS0126229 |
| wikiData | Q105340308 |