[(4aR,10bR)-3,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-4-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 1c773479-6171-402d-ac34-ae8edb93a9a8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | [(4aR,10bR)-3,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-4-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC2=O)O |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1O)[C@@H]3[C@H](C(C(C(O3)CO)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC2=O)O |
| InChI | InChI=1S/C21H20O13/c1-31-16-10(25)4-7-12(15(16)28)17-19(34-21(7)30)18(14(27)11(5-22)32-17)33-20(29)6-2-8(23)13(26)9(24)3-6/h2-4,11,14,17-19,22-28H,5H2,1H3/t11?,14?,17-,18?,19-/m1/s1 |
| InChI Key | QKSHSFQTWCKTFV-BKHLDQITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O13 |
| Molecular Weight | 480.40 g/mol |
| Exact Mass | 480.09039069 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [(4aR,10bR)-3,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-4-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6f26f820-8713-11ee-91d0-413575bbafa6.jpg "2D Structure of [(4aR,10bR)-3,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-4-yl] 3,4,5-trihydroxybenzoate")
| 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 | 99.19% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.56% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.32% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.14% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.24% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.22% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.06% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.15% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.09% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.59% | 86.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.34% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.23% | 91.07% |
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.
| Bergenia purpurascens |
| Mallotus japonicus |
| PubChem | 137705536 |
| LOTUS | LTS0239742 |
| wikiData | Q104396303 |