methyl (2S,3S,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Internal ID | a235aeb9-6cbb-4a6b-87e9-5ac6ae6d89e5 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | methyl (2S,3S,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
SMILES (Canonical) | COC(=O)C1=COC(C(C1CC(=O)OCCC2=CC=C(C=C2)O)CC=O)OC3C(C(C(C(O3)CO)O)O)O |
SMILES (Isomeric) | COC(=O)C1=CO[C@H]([C@H]([C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)CC=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
InChI | InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-5,8,12,15-16,18,20-22,24-25,27-28,30-32H,6-7,9-11H2,1H3/t15-,16-,18+,20+,21-,22+,24-,25-/m0/s1 |
InChI Key | JLTFCZQTUVJHDV-QGVGLEKLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H32O13 |
Molecular Weight | 540.50 g/mol |
Exact Mass | 540.18429107 g/mol |
Topological Polar Surface Area (TPSA) | 199.00 Ų |
XlogP | -0.80 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.14% | 99.17% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 93.84% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.00% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.30% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.05% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 87.96% | 98.95% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.63% | 86.92% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.93% | 94.62% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.54% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.31% | 90.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
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.
Diospyros kaki |
Ligustrum vulgare |
Tagetes erecta |
PubChem | 162993244 |
LOTUS | LTS0065787 |
wikiData | Q105138450 |