[10-Acetyloxy-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-9-yl] acetate
| Internal ID | 4127b757-5fbc-4a81-b1f4-590f7ee46b9a |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [10-acetyloxy-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-9-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C2CCC3(C(=O)OC(CC3(C2C1OC(=O)C)C)C4=COC=C4)O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | CC(=O)OC1CC(C2CCC3(C(=O)OC(CC3(C2C1OC(=O)C)C)C4=COC=C4)O)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C28H38O14/c1-12(30)38-17-8-16(40-25-23(34)22(33)21(32)19(10-29)41-25)15-4-6-28(36)26(35)42-18(14-5-7-37-11-14)9-27(28,3)20(15)24(17)39-13(2)31/h5,7,11,15-25,29,32-34,36H,4,6,8-10H2,1-3H3 |
| InChI Key | YVWKYRXFRKFEST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O14 |
| Molecular Weight | 598.60 g/mol |
| Exact Mass | 598.22615588 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [10-Acetyloxy-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2ff6d5c0-8290-11ee-91d1-1d053c158eea.jpg "2D Structure of [10-Acetyloxy-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-9-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 | 98.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.70% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.49% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.09% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.79% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.28% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.56% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.70% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.34% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.43% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.37% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.28% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.43% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.99% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.61% | 86.92% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.57% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.33% | 93.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.45% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.11% | 90.00% |
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.
| Tinospora sinensis |
| PubChem | 162849024 |
| LOTUS | LTS0235153 |
| wikiData | Q105366203 |