methyl (5E,6S)-4-[2-[2-[3-acetyloxy-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: 9944cad6-be60-4fe9-9b55-4eb567fdc27b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (5E,6S)-4-[2-[2-[3-acetyloxy-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C(C(=COC1OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C/C=C\1/[C@@H](OC=C(C1CC(=O)OCCC2=CC(=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)OC4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C49H60O27/c1-12-32-33(34(46(60)61-11)19-65-47(32)76-49-45(72-30(10)58)43(70-28(8)56)41(68-26(6)54)38(75-49)21-64-23(3)51)18-39(59)62-16-15-31-13-14-35(36(17-31)66-24(4)52)73-48-44(71-29(9)57)42(69-27(7)55)40(67-25(5)53)37(74-48)20-63-22(2)50/h12-14,17,19,33,37-38,40-45,47-49H,15-16,18,20-21H2,1-11H3/b32-12+/t33?,37-,38-,40-,41-,42+,43+,44-,45-,47+,48?,49?/m1/s1
• InChI Key: WILIFRSPMCBMKB-RURJUHLQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₆₀O₂₇
• Molecular Weight: 1081.00 g/mol
• Exact Mass: 1080.33219663 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: 1.30

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	97.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.07%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.47%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.25%	86.92%
CHEMBL2581	P07339	Cathepsin D	93.65%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.01%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.73%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	91.86%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.18%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.18%	91.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.77%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.64%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.14%	94.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.75%	87.16%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.02%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.41%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.11%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.76%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.27%	94.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.23%	94.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.19%	89.67%

Plants that contains it

• Achillea clypeolata
• Achillea crithmifolia
• Artemisia gmelinii
• Artemisia tripartita
• Artemisia xerophytica
• Fraxinus angustifolia
• Schistostephium rotundifolium
• Tanacetum santolina

Cross-Links

• PubChem: 163010818
• LOTUS: LTS0265706
• wikiData: Q104914225