5-Hydroxy-9a-methyl-6-(3-methylbutyl)-3-pentanoyl-3,3a,4,4a,5,6,8,8a-octahydrofuro[3,2-g]isochromene-2,9-dione
| Internal ID | bedc7766-e38c-4625-9ada-ca96cadc027e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones |
| IUPAC Name | 5-hydroxy-9a-methyl-6-(3-methylbutyl)-3-pentanoyl-3,3a,4,4a,5,6,8,8a-octahydrofuro[3,2-g]isochromene-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O6/c1-5-6-7-16(23)18-15-10-13-14(20(25)22(15,4)28-21(18)26)11-27-17(19(13)24)9-8-12(2)3/h12-15,17-19,24H,5-11H2,1-4H3 |
| InChI Key | NUKSXBQXIWCMAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-9a-methyl-6-(3-methylbutyl)-3-pentanoyl-3,3a,4,4a,5,6,8,8a-octahydrofuro[3,2-g]isochromene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5a842f30-86b0-11ee-bf11-e1c4d07ee1cc.jpg "2D Structure of 5-Hydroxy-9a-methyl-6-(3-methylbutyl)-3-pentanoyl-3,3a,4,4a,5,6,8,8a-octahydrofuro[3,2-g]isochromene-2,9-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.51% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.33% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.26% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.28% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.73% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.93% | 90.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.26% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.67% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.61% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.27% | 95.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.04% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.70% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.31% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.05% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.63% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.38% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.34% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.32% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.95% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.92% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.26% | 90.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.30% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.96% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.31% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.22% | 92.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.22% | 98.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.22% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.15% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.11% | 82.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065335 |
| LOTUS | LTS0048480 |
| wikiData | Q104180030 |