(1R,8S,9S,10S,11R,12R)-9-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-11-hydroxy-12-(hydroxymethyl)-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9-carboxylic acid
| Internal ID | 3167eac4-5e6b-403d-9abe-b2fd188f8d3a |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | (1R,8S,9S,10S,11R,12R)-9-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-11-hydroxy-12-(hydroxymethyl)-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9-carboxylic acid |
| SMILES (Canonical) | CC1C(C2C3(C(C1(CC(C4=COC=C4)O)C(=O)O)CCC=C3CO2)CO)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H]2[C@@]3([C@@H]([C@]1(C[C@@H](C4=COC=C4)O)C(=O)O)CCC=C3CO2)CO)O |
| InChI | InChI=1S/C20H26O7/c1-11-16(23)17-20(10-21)13(9-27-17)3-2-4-15(20)19(11,18(24)25)7-14(22)12-5-6-26-8-12/h3,5-6,8,11,14-17,21-23H,2,4,7,9-10H2,1H3,(H,24,25)/t11-,14+,15-,16-,17+,19-,20+/m1/s1 |
| InChI Key | GRMQADCITBFUHU-KPUISJHNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (1R,8S,9S,10S,11R,12R)-9-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-11-hydroxy-12-(hydroxymethyl)-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/650c9720-82de-11ee-90e3-531ab6958707.jpg "2D Structure of (1R,8S,9S,10S,11R,12R)-9-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-11-hydroxy-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 | 97.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.84% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.91% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.09% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.33% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.44% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.42% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.58% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.43% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.36% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.31% | 89.67% |
| CHEMBL5028 | O14672 | ADAM10 | 82.47% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.24% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.24% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.02% | 96.00% |
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 | 162909165 |
| LOTUS | LTS0192283 |
| wikiData | Q105016222 |