methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-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: c663d2c1-c0e9-4d03-ba63-97fce5084037
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C(=CCO)C1CC(=O)OCC=C2C(C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)CC(=O)OCCC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=CO[C@H](/C(=C\CO)/[C@@H]1CC(=O)OC/C=C/2\[C@@H](C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)CC(=O)OCCC4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C42H54O24/c1-57-37(55)25-17-61-39(65-41-35(53)33(51)31(49)27(15-44)63-41)21(7-10-43)23(25)13-30(48)60-12-9-22-24(14-29(47)59-11-8-19-3-5-20(46)6-4-19)26(38(56)58-2)18-62-40(22)66-42-36(54)34(52)32(50)28(16-45)64-42/h3-7,9,17-18,23-24,27-28,31-36,39-46,49-54H,8,10-16H2,1-2H3/b21-7-,22-9+/t23-,24-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1
• InChI Key: KWDIYLNMBHQVAM-DGTFKYKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₄O₂₄
• Molecular Weight: 942.90 g/mol
• Exact Mass: 942.30050258 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: -3.80

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	98.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.74%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.31%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.12%	95.64%
CHEMBL2581	P07339	Cathepsin D	91.52%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.42%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.96%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.45%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.57%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.69%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.89%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.56%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.19%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.12%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.57%	94.00%

Plants that contains it

• Jasminum elongatum

Cross-Links

• PubChem: 101644265
• LOTUS: LTS0081040
• wikiData: Q105146873