[9-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]-4,5,9-trihydroxy-10-oxoanthracen-2-yl]methyl 3-hydroxy-2-methylbutanoate
| Internal ID | ca121799-e6c0-424d-b6d7-45b77ee5f136 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | [9-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]-4,5,9-trihydroxy-10-oxoanthracen-2-yl]methyl 3-hydroxy-2-methylbutanoate |
| SMILES (Canonical) | CC(C(C)O)C(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)COC(=O)C)O)O)O)O)C=CC=C3O |
| SMILES (Isomeric) | CC(C(C)O)C(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)COC(=O)C)O)O)O)O)C=CC=C3O |
| InChI | InChI=1S/C28H32O13/c1-11(12(2)29)27(37)40-9-14-7-16-21(18(32)8-14)23(34)20-15(5-4-6-17(20)31)28(16,38)26-25(36)24(35)22(33)19(41-26)10-39-13(3)30/h4-8,11-12,19,22,24-26,29,31-33,35-36,38H,9-10H2,1-3H3 |
| InChI Key | DNJXORJQFHNALC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O13 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [9-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]-4,5,9-trihydroxy-10-oxoanthracen-2-yl]methyl 3-hydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8fb2e330-8341-11ee-a0b4-87c8941a11bf.jpg "2D Structure of [9-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]-4,5,9-trihydroxy-10-oxoanthracen-2-yl]methyl 3-hydroxy-2-methylbutanoate")
| 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 | 98.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.19% | 85.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.36% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.32% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.37% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.43% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.59% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.55% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.28% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.17% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.88% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.94% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.47% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.35% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.28% | 94.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.14% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.62% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.33% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.11% | 96.00% |
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.
| Aloe littoralis |
| PubChem | 162912487 |
| LOTUS | LTS0083617 |
| wikiData | Q104985594 |