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

Details

• Internal ID: 92a41d83-30a8-4d27-9fd4-dce574f55aa9
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: methyl 5-ethylidene-4-[2-[[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-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)O)O)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)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)O)O)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)O
• InChI: InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-47-38(59)36(57)33(54)28(15-49)70-47)13-31(52)67-19-30-35(56)41(40(61)46(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)75-48-39(60)37(58)34(55)29(16-50)71-48/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3
• InChI Key: SCKRHUVAHHWUON-UHFFFAOYSA-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: -3.50

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	97.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.67%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.27%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.62%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.25%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.99%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.44%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.05%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.32%	95.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.21%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	85.17%	91.49%
CHEMBL5255	O00206	Toll-like receptor 4	84.40%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.90%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.71%	94.33%
CHEMBL2996	Q05655	Protein kinase C delta	82.93%	97.79%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.65%	95.83%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.46%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.45%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.06%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.23%	89.00%

Plants that contains it

• Ligustrum lucidum

Cross-Links

• PubChem: 162886392
• LOTUS: LTS0165214
• wikiData: Q105250245