[(1R,4S,5R,6S,7R,8S,9S)-4,5-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl] 4-hydroxybenzoate
| Internal ID | 2f66b8d4-4a42-49ae-8561-1affd58f1d6d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(1R,4S,5R,6S,7R,8S,9S)-4,5-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | C1C2C3C(OC1OCC3(C(C2OC(=O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@@H]3[C@@H](O[C@H]1OC[C@@]3([C@@H]([C@H]2OC(=O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| InChI | InChI=1S/C22H28O13/c23-6-11-14(25)15(26)16(27)21(32-11)35-20-13-10-5-12(33-20)31-7-22(13,30)18(28)17(10)34-19(29)8-1-3-9(24)4-2-8/h1-4,10-18,20-21,23-28,30H,5-7H2/t10-,11-,12-,13-,14-,15+,16-,17+,18-,20+,21+,22-/m1/s1 |
| InChI Key | VATOVCBALSEIIZ-LGBACTKYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O13 |
| Molecular Weight | 500.40 g/mol |
| Exact Mass | 500.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,5R,6S,7R,8S,9S)-4,5-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/19db3b70-85a6-11ee-afb7-171085296c45.jpg "2D Structure of [(1R,4S,5R,6S,7R,8S,9S)-4,5-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl] 4-hydroxybenzoate")
| 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 | 97.80% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.80% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.83% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 90.79% | 94.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.59% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.77% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.27% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.14% | 98.95% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.72% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.21% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.31% | 99.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.70% | 94.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.29% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.72% | 97.79% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.32% | 89.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.94% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.65% | 91.49% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.61% | 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.
| Catalpa bignonioides |
| PubChem | 101619543 |
| LOTUS | LTS0216488 |
| wikiData | Q105282979 |