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

Details

• Internal ID: c936c40e-07bf-4010-97cf-8224aca82c5d
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[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-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-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)O)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)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)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)OC(=O)C[C@@H]\5C(=CO[C@H](/C5=C/C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)O)O
• InChI: InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-46-39(60)36(57)33(54)28(15-49)70-46)13-31(52)67-19-30-35(56)38(59)41(48(72-30)66-12-11-20-7-9-21(51)10-8-20)73-32(53)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-47-40(61)37(58)34(55)29(16-50)71-47/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3/b22-5+,23-6+/t24-,25-,28+,29+,30+,33+,34+,35+,36-,37-,38-,39+,40+,41+,44-,45-,46-,47-,48+/m0/s1
• InChI Key: MFZDFMOKBMJUGB-JUOGKMANSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₄O₂₇
• Molecular Weight: 1073.00 g/mol
• Exact Mass: 1072.36349676 g/mol
• Topological Polar Surface Area (TPSA): 402.00 Ų
• XlogP: -3.50

Synonyms

• 112693-21-7
• HY-N3145
• AKOS037515156
• MS-31924
• PD165312
• CS-0023355

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.19%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.80%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.29%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.59%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.85%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.72%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.85%	95.64%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.76%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	87.97%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.42%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.03%	92.50%
CHEMBL1951	P21397	Monoamine oxidase A	83.86%	91.49%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.81%	94.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.74%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.15%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.45%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.03%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.23%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.18%	94.00%

Plants that contains it

• Ligustrum lucidum

Cross-Links

• PubChem: 14395926
• LOTUS: LTS0125086
• wikiData: Q105163129