methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: 3d7caf6d-51e6-4149-9082-081de256144d
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)OC(=O)CC3C(=COC(C3=CC)OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC)C(=O)OC)CC(=O)OCCC5=CC(=C(C=C5)O)O
• SMILES (Isomeric): C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)C[C@@H]\3C(=CO[C@H](/C3=C/C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC)C(=O)OC)CC(=O)OCCC5=CC(=C(C=C5)O)O
• InChI: InChI=1S/C42H54O23/c1-5-19-21(12-29(47)58-10-9-18-7-8-25(45)26(46)11-18)23(37(54)56-3)16-60-40(19)65-42-36(34(52)32(50)28(15-44)62-42)63-30(48)13-22-20(6-2)39(59-17-24(22)38(55)57-4)64-41-35(53)33(51)31(49)27(14-43)61-41/h5-8,11,16-17,21-22,27-28,31-36,39-46,49-53H,9-10,12-15H2,1-4H3/b19-5+,20-6+/t21-,22-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1
• InChI Key: HUQGXFLHNKGMGA-GFHGTQOPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₄O₂₃
• Molecular Weight: 926.90 g/mol
• Exact Mass: 926.30558797 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: -1.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	98.78%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.39%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.68%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.70%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.38%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.77%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.68%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.70%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.72%	95.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.33%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.11%	80.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.92%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.59%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.42%	94.00%
CHEMBL3194	P02766	Transthyretin	82.86%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.71%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.67%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.30%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.26%	94.33%

Plants that contains it

• Jasminum polyanthum

Cross-Links

• PubChem: 10843490
• LOTUS: LTS0079511
• wikiData: Q105033970