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

Details

• Internal ID: 38ddd7ed-5e74-48b4-a8e0-9ade521e45bb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl 5-ethylidene-4-[2-[2-[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-(hydroxymethyl)-3-methylcyclopentyl]propoxy]-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)OCC(C)C3CC(C(C3CO)C)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC
• SMILES (Isomeric): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC(C)C3CC(C(C3CO)C)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC
• 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)60-15-18(3)22-9-28(19(4)25(22)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: SKFVPIWEXLCZFS-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	98.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.80%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.26%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.33%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.58%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.42%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	86.11%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	84.76%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.65%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	84.47%	90.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.13%	86.92%
CHEMBL5028	O14672	ADAM10	83.60%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.00%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.66%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.46%	89.00%

Plants that contains it

• Jasminum nudiflorum

Cross-Links

• PubChem: 85229749
• LOTUS: LTS0240449
• wikiData: Q105254796