[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-hydroxy-2-methyl-9,10-dioxoanthracen-1-yl] acetate
| Internal ID | ff770ded-007b-460e-a05e-fc8adfb1b141 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | [3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-hydroxy-2-methyl-9,10-dioxoanthracen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H32O15/c1-9-16(7-15-18(26(9)41-11(3)31)21(35)13-5-4-12(32)6-14(13)20(15)34)42-29-27(24(38)22(36)17(8-30)43-29)44-28-25(39)23(37)19(33)10(2)40-28/h4-7,10,17,19,22-25,27-30,32-33,36-39H,8H2,1-3H3 |
| InChI Key | SYEUTPBOLZOHLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O15 |
| Molecular Weight | 620.60 g/mol |
| Exact Mass | 620.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-hydroxy-2-methyl-9,10-dioxoanthracen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e52d2a40-85eb-11ee-b25c-478fa9ddd329.jpg "2D Structure of [3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-hydroxy-2-methyl-9,10-dioxoanthracen-1-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.21% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.44% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.36% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.16% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.30% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.15% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.28% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.87% | 97.36% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.64% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.15% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.58% | 99.23% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.02% | 85.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.81% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.63% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.26% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.25% | 93.10% |
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.
| Delphinium denudatum |
| Rubia cordifolia |
| PubChem | 162914643 |
| LOTUS | LTS0075889 |
| wikiData | Q104888298 |