(E)-3-[(3S,3aR,9aR)-3-[(1S)-1-hydroxyoctyl]-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid
| Internal ID | 10c92bbd-b315-41de-b25f-ac0ecb743c54 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E)-3-[(3S,3aR,9aR)-3-[(1S)-1-hydroxyoctyl]-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O7/c1-3-4-5-6-7-8-18(24)20-17-12-14-11-15(9-10-19(25)26)29-13-16(14)21(27)23(17,2)30-22(20)28/h9-11,17-18,20,24H,3-8,12-13H2,1-2H3,(H,25,26)/b10-9+/t17-,18+,20+,23-/m1/s1 |
| InChI Key | WVBMAOWTMDWQTR-GWKFWCGLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H30O7 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (E)-3-[(3S,3aR,9aR)-3-[(1S)-1-hydroxyoctyl]-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/93bc07c0-86a6-11ee-860f-1dffd3713f82.jpg "2D Structure of (E)-3-[(3S,3aR,9aR)-3-[(1S)-1-hydroxyoctyl]-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.96% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.50% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.48% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.90% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.28% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.66% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.41% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.12% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.49% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.12% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.62% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.09% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.48% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.74% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.24% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.23% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.93% | 98.03% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.83% | 95.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.56% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.55% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.25% | 89.05% |
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.
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| There are no matching plants. |
| PubChem | 101252369 |
| LOTUS | LTS0132642 |
| wikiData | Q105313439 |