[(1R,4S,6S,8R,9S,13R,14R,16R)-6-(furan-3-yl)-16-methylspiro[3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecane-13,2'-oxirane]-14-yl] acetate
| Internal ID | da0c4512-a279-4b2b-97ba-1b188dca5d8c |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | [(1R,4S,6S,8R,9S,13R,14R,16R)-6-(furan-3-yl)-16-methylspiro[3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecane-13,2'-oxirane]-14-yl] acetate |
| SMILES (Canonical) | CC1CC(C23COC4C1(C2CCCC35CO5)CC(O4)C6=COC=C6)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]([C@]23CO[C@@H]4[C@]1([C@H]2CCC[C@]35CO5)C[C@H](O4)C6=COC=C6)OC(=O)C |
| InChI | InChI=1S/C22H28O6/c1-13-8-18(27-14(2)23)22-12-25-19-21(13,9-16(28-19)15-5-7-24-10-15)17(22)4-3-6-20(22)11-26-20/h5,7,10,13,16-19H,3-4,6,8-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,20+,21-,22+/m1/s1 |
| InChI Key | AWYKLDLAAPOPDI-LLSGRYNXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 70.40 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,6S,8R,9S,13R,14R,16R)-6-(furan-3-yl)-16-methylspiro[3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecane-13,2'-oxirane]-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9a7b3f50-8759-11ee-b857-ef300803feac.jpg "2D Structure of [(1R,4S,6S,8R,9S,13R,14R,16R)-6-(furan-3-yl)-16-methylspiro[3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecane-13,2'-oxirane]-14-yl] acetate")
| 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 | 97.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.63% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.32% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.01% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.07% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.66% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.38% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.12% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.32% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.25% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.86% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.56% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.67% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.30% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.11% | 94.00% |
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 polium |
| PubChem | 162899500 |
| LOTUS | LTS0247457 |
| wikiData | Q104920372 |