Jasminoside B

Details

• Internal ID: 945fe9a9-6e68-4372-a828-e77bbbcaaf57
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (4S)-4-(hydroxymethyl)-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
• SMILES (Canonical): CC1(CC(=O)C=C(C1CO)COC2C(C(C(C(O2)CO)O)O)O)C
• SMILES (Isomeric): CC1(CC(=O)C=C([C@H]1CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C
• InChI: InChI=1S/C16H26O8/c1-16(2)4-9(19)3-8(10(16)5-17)7-23-15-14(22)13(21)12(20)11(6-18)24-15/h3,10-15,17-18,20-22H,4-7H2,1-2H3/t10-,11-,12-,13+,14-,15-/m1/s1
• InChI Key: XBRXLXOCHNGHBC-PLJUSGQGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₈
• Molecular Weight: 346.37 g/mol
• Exact Mass: 346.16276778 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -2.10

Synonyms

• 214125-04-9
• HY-N4319
• AKOS040760491
• CS-0032742
• (4S)-4-(hydroxymethyl)-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

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	98.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.78%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.21%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.84%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.07%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.63%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.58%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.61%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.28%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

• Gardenia jasminoides

Cross-Links

• PubChem: 102507168
• LOTUS: LTS0143179
• wikiData: Q104401448