(2R)-1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-2-methylbutan-1-one
| Internal ID | 19506408-4615-4888-8ba5-a81a5f70bc8e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | (2R)-1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-2-methylbutan-1-one |
| SMILES (Canonical) | CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2OC(C(C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC |
| InChI | InChI=1S/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3/t12-,22+,28-/m1/s1 |
| InChI Key | AXODAJZSINDBPB-CMIVNYFOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O10 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (2R)-1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-2-methylbutan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/a6080360-8744-11ee-bbb0-73bf52b802ca.jpg "2D Structure of (2R)-1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-2-methylbutan-1-one")
| 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 | 98.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.29% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.68% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.33% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.99% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.32% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.18% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.17% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.85% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.37% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.33% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.43% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.16% | 96.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.59% | 99.35% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.35% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.46% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.96% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.79% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.55% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.33% | 96.37% |
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.
| Agrimonia pilosa |
| PubChem | 163023011 |
| LOTUS | LTS0211527 |
| wikiData | Q104920683 |