methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2R,3S,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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: 73ebd643-9b10-42de-a73b-7ebf41946da9
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2R,3S,4R,5R,6R)-6-[2-[4-[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]oxyphenyl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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)OC3C(OC(C(C3O)O)OCCC4=CC=C(C=C4)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)CO
• 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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OCCC4=CC=C(C=C4)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)CO
• InChI: InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)18-67-44(22)74-47-38(59)35(56)33(54)28(15-49)70-47)13-31(52)69-21-9-7-20(8-10-21)11-12-66-46-40(61)37(58)41(30(17-51)72-46)73-32(53)14-25-23(6-2)45(68-19-27(25)43(63)65-4)75-48-39(60)36(57)34(55)29(16-50)71-48/h5-10,18-19,24-25,28-30,33-41,44-51,54-61H,11-17H2,1-4H3/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: AAEUKEAICZSAHT-SHCFBZTHSA-N
• Popularity: 0 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: -3.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.18%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	96.34%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.40%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.40%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.17%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.07%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.16%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.49%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.67%	94.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.00%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.62%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.10%	97.53%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.66%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.25%	95.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.56%	92.62%

Plants that contains it

• Ligustrum lucidum

Cross-Links

• PubChem: 163189639
• LOTUS: LTS0228877
• wikiData: Q104907873