Methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate
| Internal ID | 6e417e9b-49fd-46f5-a64e-a094f8ad2b98 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate |
| SMILES (Canonical) | CCC(=O)CCC1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C=CC(=C3C2=O)O)O)O |
| SMILES (Isomeric) | CCC(=O)CCC1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C=CC(=C3C2=O)O)O)O |
| InChI | InChI=1S/C22H20O8/c1-3-11(23)4-5-12-10(9-16(26)30-2)8-13-17(20(12)27)22(29)19-15(25)7-6-14(24)18(19)21(13)28/h6-8,24-25,27H,3-5,9H2,1-2H3 |
| InChI Key | DLRSKUOAFPNFLC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O8 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-458-trihydroxy-910-dioxo-3-3-oxopentylanthracen-2-ylacetate.jpg "2D Structure of Methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate")
| 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 | 99.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.25% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.14% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.97% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.06% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.48% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.59% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.55% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.20% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.46% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
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.
| There are no matching plants. |
| PubChem | 14864186 |
| LOTUS | LTS0082270 |
| wikiData | Q104984599 |