[7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
| Internal ID | 6a2a919b-5090-4446-924e-ac06618c1a20 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | C1C(C2C=COC(C2C1(CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)O |
| SMILES (Isomeric) | C1C(C2C=COC(C2C1(CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)O |
| InChI | InChI=1S/C22H28O12/c23-8-14-16(26)17(27)18(28)21(33-14)34-20-15-12(5-6-31-20)13(7-22(15,30)9-24)32-19(29)10-1-3-11(25)4-2-10/h1-6,12-18,20-21,23-28,30H,7-9H2 |
| InChI Key | OTIAAGNDDJEMIJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O12 |
| Molecular Weight | 484.40 g/mol |
| Exact Mass | 484.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of [7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1a927f90-8715-11ee-bd47-498cb9f7e1b8.jpg "2D Structure of [7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha |
31 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.30% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.13% | 90.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 91.91% | 94.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.65% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.62% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.05% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.80% | 95.83% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.74% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.82% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.73% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.34% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.07% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.49% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.08% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.40% | 95.93% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.35% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.17% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.05% | 100.00% |
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 | 72745626 |
| LOTUS | LTS0158918 |
| wikiData | Q105199650 |