methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methyl-5-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentyl]methoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: 4c440323-44fe-4397-b519-a65ed75417ce
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methyl-5-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentyl]methoxy]-2-oxoethyl]-6-[(2R,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(CC3C(C)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)C
• 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[C@H]3[C@H](C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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)C
• InChI: InChI=1S/C50H74O28/c1-7-21-24(27(44(65)67-5)17-71-46(21)77-49-42(63)39(60)36(57)31(13-52)75-49)10-33(54)69-16-26-20(4)29(9-23(26)19(3)15-70-48-41(62)38(59)35(56)30(12-51)74-48)73-34(55)11-25-22(8-2)47(72-18-28(25)45(66)68-6)78-50-43(64)40(61)37(58)32(14-53)76-50/h7-8,17-20,23-26,29-32,35-43,46-53,56-64H,9-16H2,1-6H3/b21-7+,22-8+/t19-,20-,23+,24+,25+,26-,29+,30-,31-,32-,35-,36-,37-,38+,39+,40+,41-,42-,43-,46+,47+,48-,49+,50+/m1/s1
• InChI Key: IVSNJPCWTDNKHQ-AVWPGCPLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₄O₂₈
• Molecular Weight: 1123.10 g/mol
• Exact Mass: 1122.43666170 g/mol
• Topological Polar Surface Area (TPSA): 422.00 Ų
• XlogP: -3.60

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	98.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.90%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.74%	96.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.86%	95.17%
CHEMBL2996	Q05655	Protein kinase C delta	88.83%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.55%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	87.71%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.13%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	85.93%	90.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.63%	95.83%
CHEMBL5028	O14672	ADAM10	85.46%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.59%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.03%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.94%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.45%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	82.26%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.87%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.22%	94.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.79%	85.31%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.00%	94.80%

Plants that contains it

• Jasminum nudiflorum

Cross-Links

• PubChem: 163025314
• LOTUS: LTS0149770
• wikiData: Q105121268