[2-Acetyloxy-3,5-dihydroxy-6-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)oxan-4-yl] 3-methylbut-2-enoate
| Internal ID | 36930a7b-e17f-46ae-b6b4-ad4696e6dcda |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | [2-acetyloxy-3,5-dihydroxy-6-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)oxan-4-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)OC(=O)C)O)OC(=O)C=C(C)C)O)O)C=CC=C3O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)OC(=O)C)O)OC(=O)C=C(C)C)O)O)C=CC=C3O |
| InChI | InChI=1S/C27H28O11/c1-11(2)8-18(31)37-24-22(33)25(38-26(23(24)34)36-13(4)28)27(35)14-6-5-7-16(29)19(14)21(32)20-15(27)9-12(3)10-17(20)30/h5-10,22-26,29-30,33-35H,1-4H3 |
| InChI Key | CWTBVTWONZDFAF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O11 |
| Molecular Weight | 528.50 g/mol |
| Exact Mass | 528.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [2-Acetyloxy-3,5-dihydroxy-6-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)oxan-4-yl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6f2688f0-8649-11ee-bce3-2f0041473d23.jpg "2D Structure of [2-Acetyloxy-3,5-dihydroxy-6-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)oxan-4-yl] 3-methylbut-2-enoate")
| 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 | 98.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.47% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.91% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.35% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.21% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.23% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.30% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.28% | 93.40% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.41% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.82% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.26% | 91.49% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.35% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.06% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.40% | 96.09% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.59% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.88% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.41% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.34% | 93.03% |
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.
| Alvaradoa haitiensis |
| PubChem | 73316086 |
| LOTUS | LTS0047284 |
| wikiData | Q104971517 |