3-[(3aR,8bS)-1-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,8b-dihydrofuro[2,3-b][1]benzofuran-7-yl]propanoic acid
| Internal ID | eeebc5fb-f181-4145-af7b-50c9fc431b9a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-[(3aR,8bS)-1-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,8b-dihydrofuro[2,3-b][1]benzofuran-7-yl]propanoic acid |
| SMILES (Canonical) | C=C1COC2C1C3=C(O2)C=CC(=C3OC4C(C(C(C(O4)CO)O)O)O)CCC(=O)O |
| SMILES (Isomeric) | C=C1CO[C@H]2[C@@H]1C3=C(O2)C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CCC(=O)O |
| InChI | InChI=1S/C20H24O10/c1-8-7-27-19-13(8)14-10(28-19)4-2-9(3-5-12(22)23)18(14)30-20-17(26)16(25)15(24)11(6-21)29-20/h2,4,11,13,15-17,19-21,24-26H,1,3,5-7H2,(H,22,23)/t11-,13+,15-,16+,17-,19-,20+/m1/s1 |
| InChI Key | AXYSIKOPDGEKMQ-QYWOBLHTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24O10 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 3-[(3aR,8bS)-1-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,8b-dihydrofuro[2,3-b][1]benzofuran-7-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b6abfd10-855f-11ee-8587-e56d867e690b.jpg "2D Structure of 3-[(3aR,8bS)-1-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,8b-dihydrofuro[2,3-b][1]benzofuran-7-yl]propanoic acid")
| 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 | 95.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.17% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.21% | 97.09% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 86.61% | 98.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.55% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.87% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.71% | 96.61% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.44% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.54% | 94.73% |
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 | 101006836 |
| LOTUS | LTS0166056 |
| wikiData | Q104920919 |