(1S,8S,9R,10R,12R)-9-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-12-(hydroxymethyl)-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9-carboxylic acid
| Internal ID | 25cc29a4-8f83-4845-af76-e24ac887478f |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | (1S,8S,9R,10R,12R)-9-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-12-(hydroxymethyl)-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9-carboxylic acid |
| SMILES (Canonical) | CC1CC2C3(C(C1(CC(C4=COC=C4)O)C(=O)O)CCC=C3CO2)CO |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@@]3([C@@H]([C@]1(C[C@@H](C4=COC=C4)O)C(=O)O)CCC=C3CO2)CO |
| InChI | InChI=1S/C20H26O6/c1-12-7-17-20(11-21)14(10-26-17)3-2-4-16(20)19(12,18(23)24)8-15(22)13-5-6-25-9-13/h3,5-6,9,12,15-17,21-22H,2,4,7-8,10-11H2,1H3,(H,23,24)/t12-,15+,16-,17+,19-,20+/m1/s1 |
| InChI Key | IMVOSSZWEWPSNK-BUMQKKKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (1S,8S,9R,10R,12R)-9-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-12-(hydroxymethyl)-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cabfec30-80ba-11ee-8c0a-43c88bc27fc5.jpg "2D Structure of (1S,8S,9R,10R,12R)-9-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-12-(hydroxymethyl)-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9-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 | 97.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.07% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.09% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.44% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.18% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.80% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 83.08% | 97.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.62% | 89.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.44% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.48% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.29% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.19% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.12% | 90.00% |
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 | 163185325 |
| LOTUS | LTS0052302 |
| wikiData | Q105115947 |