Cimicifugic acid L
| Internal ID | 784c547d-270f-45b6-b372-e2db89cfb0bb |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | (2R,3S)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC=C(C=C2)O)(C(=O)O)O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC=C(C=C2)O)(C(=O)O)O)OC |
| InChI | InChI=1S/C22H22O10/c1-30-16-9-5-13(11-17(16)31-2)6-10-18(24)32-19(20(25)26)22(29,21(27)28)12-14-3-7-15(23)8-4-14/h3-11,19,23,29H,12H2,1-2H3,(H,25,26)(H,27,28)/b10-6+/t19-,22-/m1/s1 |
| InChI Key | SQGQTKZMNQBRTK-GWJBRELFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H22O10 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 2.10 |
| CHEMBL1097937 |
| BDBM50316415 |
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.44% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.35% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.71% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.43% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.44% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.30% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.55% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.45% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.99% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.43% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.09% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.33% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.06% | 92.29% |
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.
| Actaea dahurica |
| Actaea simplex |
| PubChem | 46210732 |
| LOTUS | LTS0114469 |
| wikiData | Q105257894 |