methyl 3'-hydroxy-4'-[(4-hydroxyphenyl)methyl]-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate
| Internal ID | a1029132-903d-4147-aef2-56da8676fe70 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl 3'-hydroxy-4'-[(4-hydroxyphenyl)methyl]-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1C=CC23C(C(C(=O)O3)CC4=CC=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=COC(C2C1C=CC23C(C(C(=O)O3)CC4=CC=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C26H30O13/c1-35-22(33)15-10-36-24(38-25-20(31)19(30)18(29)16(9-27)37-25)17-13(15)6-7-26(17)21(32)14(23(34)39-26)8-11-2-4-12(28)5-3-11/h2-7,10,13-14,16-21,24-25,27-32H,8-9H2,1H3 |
| InChI Key | LDPOHYHZJSBJQD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O13 |
| Molecular Weight | 550.50 g/mol |
| Exact Mass | 550.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of methyl 3'-hydroxy-4'-[(4-hydroxyphenyl)methyl]-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/62d4ed60-85b2-11ee-832a-8b67b84a4718.jpg "2D Structure of methyl 3'-hydroxy-4'-[(4-hydroxyphenyl)methyl]-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate")
| 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 | 98.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.51% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.59% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.47% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.51% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.96% | 89.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.63% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.79% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.10% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.35% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.93% | 85.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.14% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.91% | 95.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.57% | 96.90% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.22% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.62% | 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.
| Dunnia sinensis |
| PubChem | 78384862 |
| LOTUS | LTS0193977 |
| wikiData | Q105150317 |