methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2R,3S,5S)-2-[(2R)-1-[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]oxy-3-hydroxypropan-2-yl]-3-hydroxy-5-methylcyclopentyl]methoxy]-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: 92abea95-caa3-40fc-ad93-6df89f7ff3ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2R,3S,5S)-2-[(2R)-1-[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]oxy-3-hydroxypropan-2-yl]-3-hydroxy-5-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• InChI: InChI=1S/C44H64O24/c1-6-20-22(25(39(57)59-4)16-63-41(20)67-43-37(55)35(53)33(51)28(12-46)65-43)9-30(49)61-14-19(11-45)32-24(18(3)8-27(32)48)15-62-31(50)10-23-21(7-2)42(64-17-26(23)40(58)60-5)68-44-38(56)36(54)34(52)29(13-47)66-44/h6-7,16-19,22-24,27-29,32-38,41-48,51-56H,8-15H2,1-5H3/b20-6+,21-7+/t18-,19+,22-,23-,24+,27-,28+,29+,32-,33+,34+,35-,36-,37+,38+,41-,42-,43-,44-/m0/s1
• InChI Key: YOJIRWNGIVNEKQ-NXHXVPNMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₄O₂₄
• Molecular Weight: 977.00 g/mol
• Exact Mass: 976.37875290 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: -3.20

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	98.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.86%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.09%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.59%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.13%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.87%	95.64%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.85%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.77%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.60%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.23%	95.83%
CHEMBL2996	Q05655	Protein kinase C delta	84.79%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.75%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.47%	94.80%
CHEMBL5028	O14672	ADAM10	84.11%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.84%	96.90%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.29%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.14%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	83.10%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.49%	94.33%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.82%	97.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.95%	95.89%

Plants that contains it

• Jasminum abyssinicum

Cross-Links

• PubChem: 162987161
• LOTUS: LTS0069446
• wikiData: Q105351339