methyl 5-ethylidene-4-[2-[[6-[2-[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Internal ID | 5ffe6ee1-3e7c-48a4-a0dd-3338c48aa0bb |
Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
IUPAC Name | methyl 5-ethylidene-4-[2-[[6-[2-[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
SMILES (Canonical) | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)O)O)O |
SMILES (Isomeric) | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)O)O)O |
InChI | InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-47-40(60)36(56)33(53)28(15-49)71-47)13-31(51)67-19-30-35(55)38(58)39(59)46(73-30)66-12-11-20-7-9-21(10-8-20)70-32(52)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-48-41(61)37(57)34(54)29(16-50)72-48/h5-10,17-18,24-25,28-30,33-41,44-50,53-61H,11-16,19H2,1-4H3 |
InChI Key | SMSRUMQQXKEQCV-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H64O27 |
Molecular Weight | 1073.00 g/mol |
Exact Mass | 1072.36349676 g/mol |
Topological Polar Surface Area (TPSA) | 402.00 Ų |
XlogP | -3.90 |
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 | 98.16% | 96.09% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 96.07% | 86.92% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.07% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.71% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.04% | 94.73% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.89% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.01% | 97.53% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.73% | 96.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.81% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.10% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.36% | 95.83% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.74% | 97.09% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.82% | 94.33% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.81% | 95.17% |
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.
Fraxinus excelsior |
Ligustrum lucidum |
PubChem | 74827074 |
LOTUS | LTS0249814 |
wikiData | Q105256157 |