(1R,8S,9S,10S,12R)-9-[(2R)-2-hydroxy-2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-10-carboxylic acid
| Internal ID | d7f356f0-64b1-4bf7-a461-fd7821cf794b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (1R,8S,9S,10S,12R)-9-[(2R)-2-hydroxy-2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-10-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC=C3C2(C(CC1C(=O)O)OC3=O)C)CC(C4=CC(OC4=O)O)O |
| SMILES (Isomeric) | C[C@@]1([C@@H]2CCC=C3[C@@]2([C@@H](C[C@@H]1C(=O)O)OC3=O)C)C[C@H](C4=C[C@@H](OC4=O)O)O |
| InChI | InChI=1S/C20H24O8/c1-19(8-12(21)9-6-15(22)28-17(9)25)11(16(23)24)7-14-20(2)10(18(26)27-14)4-3-5-13(19)20/h4,6,11-15,21-22H,3,5,7-8H2,1-2H3,(H,23,24)/t11-,12-,13+,14-,15-,19-,20+/m1/s1 |
| InChI Key | DKTLNCFKLVNICZ-MFXKGNSBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O8 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of (1R,8S,9S,10S,12R)-9-[(2R)-2-hydroxy-2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d360fe60-85a8-11ee-86ed-37c5520df04c.jpg "2D Structure of (1R,8S,9S,10S,12R)-9-[(2R)-2-hydroxy-2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-10-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.77% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.88% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.82% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.41% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.86% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.12% | 93.56% |
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.
| Scapania nemorea |
| PubChem | 162974038 |
| LOTUS | LTS0223492 |
| wikiData | Q104983758 |