Cimicifugic acid A
| Internal ID | b2ff24f6-f37c-477f-a4d9-0bc5bedfd954 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
| InChI | InChI=1S/C21H20O11/c1-31-16-9-11(2-6-14(16)23)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-3-5-13(22)15(24)8-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1 |
| InChI Key | LIJMMUDJSMCVDJ-ZHBFVYIWSA-N |
| Popularity | 28 references in papers |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 1.50 |
| UNII-0S0MJU107Z |
| 0S0MJU107Z |
| 205114-65-4 |
| CIMICIFUGA ACID A |
| Butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-(((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (2R,3S)- |
| Butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (S-(R*,S*(E)))- |
| BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-(((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (2R,3S)- |
| BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2-HYDROXY-3-((3-(4-HYDROXY-3-METHOXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (S-(R*,S*-(E)))- |
| CHEMBL517537 |
| DTXSID101347721 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 98.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.97% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.95% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.47% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.73% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.37% | 80.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.03% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.01% | 90.20% |
| CHEMBL3194 | P02766 | Transthyretin | 88.53% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.33% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.66% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.77% | 89.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.71% | 92.29% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.34% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.30% | 83.82% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.20% | 93.31% |
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 cimicifuga |
| Actaea dahurica |
| Actaea heracleifolia |
| Actaea japonica |
| Actaea racemosa |
| Actaea simplex |
| PubChem | 6449879 |
| NPASS | NPC283081 |
| ChEMBL | CHEMBL517537 |
| LOTUS | LTS0274235 |
| wikiData | Q27237154 |