methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-hydroxy-2-methyl-5-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentyl]methoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: 76b1c745-b7f0-46e7-be0b-e1205232a2fb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-hydroxy-2-methyl-5-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentyl]methoxy]-2-oxoethyl]-6-[(2R,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)OCC3C(C(CC3C(C)COC4C(C(C(C(O4)CO)O)O)O)O)C
• 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]3[C@H]([C@H](C[C@H]3[C@H](C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C
• InChI: InChI=1S/C33H52O18/c1-5-15-17(19(30(44)45-4)12-48-31(15)51-33-29(43)27(41)25(39)22(9-35)50-33)7-23(37)46-11-18-14(3)20(36)6-16(18)13(2)10-47-32-28(42)26(40)24(38)21(8-34)49-32/h5,12-14,16-18,20-22,24-29,31-36,38-43H,6-11H2,1-4H3/b15-5+/t13-,14-,16+,17+,18-,20+,21-,22-,24-,25-,26+,27+,28-,29-,31+,32-,33+/m1/s1
• InChI Key: LQGIUKGEJMQURS-NKNNUSEJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂O₁₈
• Molecular Weight: 736.80 g/mol
• Exact Mass: 736.31536481 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: -2.40

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	98.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.63%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.73%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.33%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.79%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.68%	95.83%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.59%	85.31%
CHEMBL1951	P21397	Monoamine oxidase A	87.20%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.75%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.53%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	86.43%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	84.28%	91.19%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.49%	80.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.36%	86.92%
CHEMBL5028	O14672	ADAM10	82.14%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.12%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.04%	94.80%
CHEMBL5255	O00206	Toll-like receptor 4	81.79%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.04%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.21%	97.53%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.05%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.02%	96.90%

Plants that contains it

• Jasminum nudiflorum

Cross-Links

• PubChem: 162877003
• LOTUS: LTS0094813
• wikiData: Q105155517