(1S,3S,5S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
| Internal ID | 71a42d08-20f9-4a44-8e1e-39b78e89b69e |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | (1S,3S,5S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione |
| SMILES (Canonical) | CC1CC2C34COC(=O)C3(O2)CC(CC4C15CC(OC5=O)C6=COC=C6)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@@]34COC(=O)[C@]3(O2)C[C@H](C[C@@H]4[C@@]15C[C@H](OC5=O)C6=COC=C6)O |
| InChI | InChI=1S/C20H22O7/c1-10-4-15-19-9-25-17(23)20(19,27-15)6-12(21)5-14(19)18(10)7-13(26-16(18)22)11-2-3-24-8-11/h2-3,8,10,12-15,21H,4-7,9H2,1H3/t10-,12+,13+,14-,15-,18-,19+,20-/m1/s1 |
| InChI Key | NSCSTGLJZSMRIY-RWZNVSPQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O7 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 95.20 Ų |
| XlogP | 1.00 |
| AC1LCS9H |
| DTXSID10348369 |
![2D Structure of (1S,3S,5S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d763b410-8624-11ee-90aa-5528755cf4b2.jpg "2D Structure of (1S,3S,5S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.81% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.40% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.36% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.15% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.64% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.31% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.00% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.41% | 100.00% |
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.
| Teucrium chamaedrys |
| PubChem | 636452 |
| LOTUS | LTS0131804 |
| wikiData | Q82123120 |