8-Hydroxy-1-methyl-9,10-dioxo-3-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
| Internal ID | f53f3b8a-68de-4b58-bfcc-a87be8a23815 |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | 8-hydroxy-1-methyl-9,10-dioxo-3-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid |
| SMILES (Canonical) | CC1=C2C(=CC(=C1C(=O)O)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=CC=C4)O)O)O)C(=O)C5=C(C2=O)C(=CC=C5)O |
| SMILES (Isomeric) | CC1=C2C(=CC(=C1C(=O)O)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=CC=C4)O)O)O)C(=O)C5=C(C2=O)C(=CC=C5)O |
| InChI | InChI=1S/C31H26O12/c1-14-22-17(25(34)16-8-5-9-18(32)24(16)27(22)36)12-19(23(14)30(39)40)42-31-29(38)28(37)26(35)20(43-31)13-41-21(33)11-10-15-6-3-2-4-7-15/h2-12,20,26,28-29,31-32,35,37-38H,13H2,1H3,(H,39,40) |
| InChI Key | CWJAYNFVCNMNAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H26O12 |
| Molecular Weight | 590.50 g/mol |
| Exact Mass | 590.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 8-Hydroxy-1-methyl-9,10-dioxo-3-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e6ceafc0-857e-11ee-8114-c573c8cf0d57.jpg "2D Structure of 8-Hydroxy-1-methyl-9,10-dioxo-3-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxyanthracene-2-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.84% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.80% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.89% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.44% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.50% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.57% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.47% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 89.58% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.25% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.36% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.32% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.27% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.69% | 83.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.19% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.19% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.59% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.41% | 91.71% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.33% | 88.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.28% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.08% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.81% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
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.
| Rheum palmatum |
| PubChem | 163005681 |
| LOTUS | LTS0101768 |
| wikiData | Q104971309 |