methyl 5-ethylidene-4-[2-[[3-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-(1-hydroxypropan-2-yl)-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: 18c4f59e-df7e-41b6-b2b6-9f35bf9ce533
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl 5-ethylidene-4-[2-[[3-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-(1-hydroxypropan-2-yl)-2-methylcyclopentyl]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(CC3C(C)CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)C
• SMILES (Isomeric): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(C)CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)C
• InChI: InChI=1S/C44H64O23/c1-7-20-23(26(39(56)58-5)16-61-41(20)66-43-37(54)35(52)33(50)29(13-46)64-43)10-31(48)60-15-25-19(4)28(9-22(25)18(3)12-45)63-32(49)11-24-21(8-2)42(62-17-27(24)40(57)59-6)67-44-38(55)36(53)34(51)30(14-47)65-44/h7-8,16-19,22-25,28-30,33-38,41-47,50-55H,9-15H2,1-6H3
• InChI Key: PEVWIGNKOSRYCF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₄O₂₃
• Molecular Weight: 961.00 g/mol
• Exact Mass: 960.38383828 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: -2.00

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	98.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.19%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.03%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.54%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	88.54%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	87.19%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.01%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.89%	94.45%
CHEMBL5028	O14672	ADAM10	85.46%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.16%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.93%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.38%	91.19%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.08%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.51%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.47%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.22%	94.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.15%	94.80%
CHEMBL5255	O00206	Toll-like receptor 4	80.50%	92.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.16%	97.53%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.03%	96.90%

Plants that contains it

• Jasminum nudiflorum

Cross-Links

• PubChem: 85263240
• LOTUS: LTS0203913
• wikiData: Q105207431