Jaslanceoside B, >=95% (LC/MS-ELSD)

Details

• Internal ID: 747a37c4-d890-45ca-9ab0-c5a5dac72581
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (4S,5E,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
• SMILES (Canonical): COC(=O)CC1C(=COC(C1=CCOC(=O)C=CC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O
• SMILES (Isomeric): COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C/COC(=O)/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O
• InChI: InChI=1S/C26H30O14/c1-36-20(30)10-16-15(8-9-37-19(29)7-4-13-2-5-14(28)6-3-13)25(38-12-17(16)24(34)35)40-26-23(33)22(32)21(31)18(11-27)39-26/h2-8,12,16,18,21-23,25-28,31-33H,9-11H2,1H3,(H,34,35)/b7-4+,15-8+/t16-,18+,21+,22-,23+,25-,26-/m0/s1
• InChI Key: MGEVYVDQMTWJNV-KMSMSTEWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₁₄
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.16355563 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: -1.00

Synonyms

• (2S,4S,E)-3-(2-(((E)-3-(4-Hydroxyphenyl)acryloyl)oxy)ethylidene)-4-(2-methoxy-2-oxoethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylic acid
• orb1681174
• NHA30082
• AKOS040762755
• Jaslanceoside B, >=95% (LC/MS-ELSD)

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.26%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.21%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.03%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.79%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.07%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.26%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.81%	89.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.37%	89.67%
CHEMBL3194	P02766	Transthyretin	84.70%	90.71%
CHEMBL2581	P07339	Cathepsin D	83.09%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.54%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.88%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	80.83%	91.49%

Plants that contains it

• Jasminum lanceolarium

Cross-Links

• PubChem: 98277439
• LOTUS: LTS0208084
• wikiData: Q105163271