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

Details

• Internal ID: 79536503-aa21-4976-8e3d-e150896f82df
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl 5-ethylidene-4-[2-[[5-[1-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-hydroxyethyl]-3-hydroxy-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(CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)O)C
• SMILES (Isomeric): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)O)C
• InChI: InChI=1S/C43H62O24/c1-6-18-20(24(38(56)58-4)15-61-40(18)66-42-36(54)34(52)32(50)28(12-45)64-42)9-30(48)60-14-23-17(3)26(47)8-22(23)27(11-44)63-31(49)10-21-19(7-2)41(62-16-25(21)39(57)59-5)67-43-37(55)35(53)33(51)29(13-46)65-43/h6-7,15-17,20-23,26-29,32-37,40-47,50-55H,8-14H2,1-5H3
• InChI Key: JYBKCIUKRPQKJY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₂O₂₄
• Molecular Weight: 962.90 g/mol
• Exact Mass: 962.36310284 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: -3.40

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	98.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.44%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.07%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.44%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.63%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	88.29%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.26%	95.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.22%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	87.82%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.70%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.18%	86.33%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.58%	80.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.47%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.52%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.89%	86.92%
CHEMBL5028	O14672	ADAM10	81.85%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.01%	92.50%
CHEMBL2996	Q05655	Protein kinase C delta	80.72%	97.79%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.66%	94.33%

Plants that contains it

• Jasminum sambac

Cross-Links

• PubChem: 162844250
• LOTUS: LTS0155047
• wikiData: Q105136905