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

Details

• Internal ID: ad55a7b5-8a9c-428c-a2d2-86260602d8e0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3Z,4S)-3-[2-[2-[(2S,3Z,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]oxyethylidene]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C(C(=COC1OC2C(C(C(C(O2)COC(=O)CC3C(=COC(C3=CCOC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)O)O)O)C(=O)OC)CC(=O)OC
• 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)COC(=O)C[C@@H]\3C(=CO[C@H](/C3=C\COC(=O)C[C@@H]\4C(=CO[C@H](/C4=C\C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)O)O)O)C(=O)OC)CC(=O)OC
• InChI: InChI=1S/C52H70O32/c1-7-20-23(11-32(55)70-3)26(44(67)71-4)16-76-47(20)83-52-43(66)40(63)37(60)31(81-52)19-75-34(57)13-25-22(49(78-18-28(25)46(69)73-6)84-51-42(65)39(62)36(59)30(15-54)80-51)9-10-74-33(56)12-24-21(8-2)48(77-17-27(24)45(68)72-5)82-50-41(64)38(61)35(58)29(14-53)79-50/h7-9,16-18,23-25,29-31,35-43,47-54,58-66H,10-15,19H2,1-6H3/b20-7+,21-8-,22-9-/t23-,24-,25-,29+,30+,31+,35+,36+,37+,38-,39-,40-,41+,42+,43+,47-,48-,49-,50-,51-,52-/m0/s1
• InChI Key: WUFIEEVFNXQTNM-HLQTZQBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₀O₃₂
• Molecular Weight: 1207.10 g/mol
• Exact Mass: 1206.3850200 g/mol
• Topological Polar Surface Area (TPSA): 463.00 Ų
• XlogP: -6.00

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	96.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.29%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.91%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	90.77%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.79%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.07%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.58%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.64%	95.83%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.29%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.15%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.29%	96.90%
CHEMBL5028	O14672	ADAM10	80.71%	97.50%

Plants that contains it

• Jasminum polyanthum

Cross-Links

• PubChem: 102316570
• LOTUS: LTS0148151
• wikiData: Q105313014