Ascospiroketal A
| Internal ID | 9ec602cc-02b3-498d-8f42-e70e6d110a56 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (3S,3aS,5S,5'R,6aS)-5'-[(1E,3Z)-6-(3-hydroxy-2-methylbutanoyl)oxyhepta-1,3-dienyl]-3-methylspiro[2,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-3-carboxylic acid |
| SMILES (Canonical) | CC(CC=CC=CC1CCC2(O1)CC3C(O2)C(CO3)(C)C(=O)O)OC(=O)C(C)C(C)O |
| SMILES (Isomeric) | CC(C/C=C\C=C\[C@H]1CC[C@@]2(O1)C[C@H]3[C@@H](O2)[C@@](CO3)(C)C(=O)O)OC(=O)C(C)C(C)O |
| InChI | InChI=1S/C23H34O8/c1-14(29-20(25)15(2)16(3)24)8-6-5-7-9-17-10-11-23(30-17)12-18-19(31-23)22(4,13-28-18)21(26)27/h5-7,9,14-19,24H,8,10-13H2,1-4H3,(H,26,27)/b6-5-,9-7+/t14?,15?,16?,17-,18-,19+,22-,23-/m0/s1 |
| InChI Key | HITJIMVQWUIHFQ-YFDCLKMTSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C23H34O8 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.20 |
| (3S,3aS,5S,5'R,6aS)-5'-[(1E,3Z)-6-(3-hydroxy-2-methylbutanoyl)oxyhepta-1,3-dienyl]-3-methylspiro[2,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.44% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.13% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.82% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.67% | 98.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.61% | 85.31% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.19% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.14% | 92.62% |
| CHEMBL204 | P00734 | Thrombin | 83.92% | 96.01% |
| CHEMBL268 | P43235 | Cathepsin K | 82.43% | 96.85% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.06% | 89.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.91% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.28% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.21% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.10% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.35% | 97.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.28% | 95.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.22% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.12% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.06% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.01% | 89.00% |
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 | 22833222 |
| LOTUS | LTS0054727 |
| wikiData | Q75062641 |