[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R,5R)-2-hydroxy-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
| Internal ID | 695a7e40-8594-44ea-8a9e-97ccd066246b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R,5R)-2-hydroxy-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3C(C(=C(C3O)CO)CO)CCO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H](C(=C([C@H]3O)CO)CO)CCO)O)O)O)O |
| InChI | InChI=1S/C22H30O12/c23-6-5-12-13(7-24)14(8-25)16(27)20(12)34-22-19(30)18(29)17(28)15(33-22)9-32-21(31)10-1-3-11(26)4-2-10/h1-4,12,15-20,22-30H,5-9H2/t12-,15-,16-,17-,18+,19-,20+,22+/m1/s1 |
| InChI Key | UKKKMOPYFVRHGS-GOMYGBQYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O12 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | -3.30 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R,5R)-2-hydroxy-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a39307e0-84a1-11ee-a332-45a09f36194a.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R,5R)-2-hydroxy-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-yl]oxyoxan-2-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.50% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.98% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.96% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.69% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.53% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.08% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.59% | 89.67% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.24% | 93.04% |
| CHEMBL3194 | P02766 | Transthyretin | 83.03% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.68% | 92.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.57% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.39% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.93% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.44% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.66% | 97.09% |
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 | 101618818 |
| LOTUS | LTS0100855 |
| wikiData | Q105274625 |