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

Details

• Internal ID: 415f97db-431c-43b2-bb0d-1105514065f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2S)-2-[(1R,2S,3R,4R)-4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-(hydroxymethyl)-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-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(CO)C3CC(C(C3CO)C)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC
• SMILES (Isomeric): C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@H](CO)[C@@H]3C[C@H]([C@@H]([C@H]3CO)C)OC(=O)C[C@@H]\4C(=CO[C@H](/C4=C/C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC
• InChI: InChI=1S/C44H64O24/c1-6-20-23(26(39(57)59-4)16-62-41(20)67-43-37(55)35(53)33(51)29(13-47)65-43)9-31(49)61-15-19(11-45)22-8-28(18(3)25(22)12-46)64-32(50)10-24-21(7-2)42(63-17-27(24)40(58)60-5)68-44-38(56)36(54)34(52)30(14-48)66-44/h6-7,16-19,22-25,28-30,33-38,41-48,51-56H,8-15H2,1-5H3/b20-6+,21-7+/t18-,19+,22+,23+,24+,25-,28-,29-,30-,33-,34-,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
• InChI Key: OZZQPSYTQWFYSM-FVOJNIIXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₄O₂₄
• Molecular Weight: 977.00 g/mol
• Exact Mass: 976.37875290 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: -3.20

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	98.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.56%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.27%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.01%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.74%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.85%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	85.99%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.82%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.76%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.33%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.46%	94.45%
CHEMBL5028	O14672	ADAM10	82.99%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.14%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.11%	94.33%
CHEMBL2996	Q05655	Protein kinase C delta	81.01%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	80.09%	92.50%

Plants that contains it

• Jasminum sambac

Cross-Links

• PubChem: 162927104
• LOTUS: LTS0209979
• wikiData: Q105204295