methyl 5-ethylidene-4-[2-[[16-ethylidene-5,9-dimethyl-2,13-dioxo-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-en-7-yl]oxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: 463d6781-16a9-46d5-af35-eb5c6efb8941
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl 5-ethylidene-4-[2-[[16-ethylidene-5,9-dimethyl-2,13-dioxo-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-en-7-yl]oxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C2CC(=O)OCC3C(CC(C3C(COC(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O)C)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)C
• SMILES (Isomeric): CC=C1C2CC(=O)OCC3C(CC(C3C(COC(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O)C)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC)C
• InChI: InChI=1S/C43H60O22/c1-6-19-21-9-29(46)57-14-23-17(3)8-26(31(23)18(4)13-58-39(55)25(21)16-60-40(19)64-42-36(52)34(50)32(48)27(11-44)62-42)61-30(47)10-22-20(7-2)41(59-15-24(22)38(54)56-5)65-43-37(53)35(51)33(49)28(12-45)63-43/h6-7,15-18,21-23,26-28,31-37,40-45,48-53H,8-14H2,1-5H3
• InChI Key: MTAJKOPZPBBTGY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₀O₂₂
• Molecular Weight: 928.90 g/mol
• Exact Mass: 928.35762354 g/mol
• Topological Polar Surface Area (TPSA): 322.00 Ų
• XlogP: -1.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.46%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.39%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.41%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.58%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.92%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.23%	86.92%
CHEMBL299	P17252	Protein kinase C alpha	88.39%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	87.89%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.16%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.95%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.24%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	85.09%	92.50%
CHEMBL220	P22303	Acetylcholinesterase	84.91%	94.45%
CHEMBL5028	O14672	ADAM10	83.89%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.83%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.60%	95.83%
CHEMBL221	P23219	Cyclooxygenase-1	81.78%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.13%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.75%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.31%	94.00%

Plants that contains it

• Jasminum nudiflorum

Cross-Links

• PubChem: 73109604
• LOTUS: LTS0227180
• wikiData: Q105171577