(3S,3aR,6R,9aR)-3-[(1S)-1-hydroxyoctyl]-9a-methylspiro[3a,4,5,8-tetrahydro-3H-furo[3,2-g]isochromene-6,5'-furan]-2,2',9-trione
| Internal ID | 4adf21fa-2849-4bae-9a45-7ee4ed862d37 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S,3aR,6R,9aR)-3-[(1S)-1-hydroxyoctyl]-9a-methylspiro[3a,4,5,8-tetrahydro-3H-furo[3,2-g]isochromene-6,5'-furan]-2,2',9-trione |
| SMILES (Canonical) | CCCCCCCC(C1C2CC3=C(COC4(C3)C=CC(=O)O4)C(=O)C2(OC1=O)C)O |
| SMILES (Isomeric) | CCCCCCC[C@@H]([C@@H]1[C@H]2CC3=C(CO[C@@]4(C3)C=CC(=O)O4)C(=O)[C@@]2(OC1=O)C)O |
| InChI | InChI=1S/C23H30O7/c1-3-4-5-6-7-8-17(24)19-16-11-14-12-23(10-9-18(25)29-23)28-13-15(14)20(26)22(16,2)30-21(19)27/h9-10,16-17,19,24H,3-8,11-13H2,1-2H3/t16-,17+,19+,22-,23+/m1/s1 |
| InChI Key | IWTQEDJIBDRKRZ-BJKNJWTHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O7 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (3S,3aR,6R,9aR)-3-[(1S)-1-hydroxyoctyl]-9a-methylspiro[3a,4,5,8-tetrahydro-3H-furo[3,2-g]isochromene-6,5'-furan]-2,2',9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/8c10baa0-8611-11ee-a3d3-05fd03ea8177.jpg "2D Structure of (3S,3aR,6R,9aR)-3-[(1S)-1-hydroxyoctyl]-9a-methylspiro[3a,4,5,8-tetrahydro-3H-furo[3,2-g]isochromene-6,5'-furan]-2,2',9-trione")
| 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 | 96.29% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.58% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.83% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.09% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.16% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.84% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.75% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.57% | 97.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.68% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.63% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.20% | 92.86% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.58% | 95.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.07% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.68% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.31% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.91% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.86% | 93.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.07% | 97.50% |
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.
| Artocarpus altilis |
| Artocarpus heterophyllus |
| PubChem | 101252367 |
| LOTUS | LTS0142707 |
| wikiData | Q76415379 |