[7-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
| Internal ID | 9c3d0c23-c2b0-46d5-bf7b-960916435657 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | [7-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate |
| SMILES (Canonical) | CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=C6C(=O)CC(C(C6(O5)CO)OC(=O)C)C)O)OC2(C1OC(=O)C)CO)O |
| SMILES (Isomeric) | CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=C6C(=O)CC(C(C6(O5)CO)OC(=O)C)C)O)OC2(C1OC(=O)C)CO)O |
| InChI | InChI=1S/C34H34O14/c1-13-9-21(41)26-29(44)24-22(47-33(26,11-35)31(13)45-15(3)37)8-6-17(27(24)42)18-5-7-19(39)23-28(43)25-20(40)10-14(2)32(46-16(4)38)34(25,12-36)48-30(18)23/h5-8,13-14,31-32,35-36,39,42-44H,9-12H2,1-4H3 |
| InChI Key | GCQYBAORLPFXIY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H34O14 |
| Molecular Weight | 666.60 g/mol |
| Exact Mass | 666.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [7-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4e147920-8561-11ee-9883-19f30ae41aa6.jpg "2D Structure of [7-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-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 | 99.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.64% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.49% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.19% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.27% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.12% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.11% | 96.37% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 163041176 |
| LOTUS | LTS0126197 |
| wikiData | Q104167055 |