methyl (4S,5E,6S)-4-[2-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Internal ID | 18a704e0-eac0-4faa-8de6-cca07fe9f2fa |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | methyl (4S,5E,6S)-4-[2-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
SMILES (Canonical) | COC(COC(=O)CC1C(=COC(C1=CCO)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O |
SMILES (Isomeric) | CO[C@H](COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O |
InChI | InChI=1S/C26H34O15/c1-36-19(12-3-4-16(29)17(30)7-12)11-38-20(31)8-14-13(5-6-27)25(39-10-15(14)24(35)37-2)41-26-23(34)22(33)21(32)18(9-28)40-26/h3-5,7,10,14,18-19,21-23,25-30,32-34H,6,8-9,11H2,1-2H3/b13-5+/t14-,18+,19+,21+,22-,23+,25-,26-/m0/s1 |
InChI Key | CDAWVBQLXZXNJO-YLNXTCEOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H34O15 |
Molecular Weight | 586.50 g/mol |
Exact Mass | 586.18977037 g/mol |
Topological Polar Surface Area (TPSA) | 231.00 Ų |
XlogP | -2.30 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.45% | 91.49% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.33% | 94.73% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.46% | 99.17% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.13% | 95.64% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.06% | 96.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.66% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 91.36% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.58% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.87% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.29% | 99.15% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.28% | 86.92% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.00% | 95.56% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.42% | 90.00% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.27% | 96.90% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.86% | 91.19% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.70% | 94.80% |
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.
Ligustrum vulgare |
PubChem | 102163950 |
LOTUS | LTS0121088 |
wikiData | Q104954076 |