Saccharumoside B

Details

• Internal ID: 0e6becfa-7b0e-43bb-9124-708c555d4e32
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
• SMILES (Canonical): COC1=C(C=CC(=C1)CO)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O
• InChI: InChI=1S/C22H26O11/c1-29-15-8-12(4-5-13(15)24)21(28)31-10-17-18(25)19(26)20(27)22(33-17)32-14-6-3-11(9-23)7-16(14)30-2/h3-8,17-20,22-27H,9-10H2,1-2H3/t17-,18-,19+,20-,22-/m1/s1
• InChI Key: XDCJBRVCYFCQAN-OUUKCGNVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₁₁
• Molecular Weight: 466.40 g/mol
• Exact Mass: 466.14751164 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 0.10

Synonyms

• CHEBI:68960
• CHEMBL1923079
• Q27137311

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	97.45%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.14%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.40%	91.11%
CHEMBL2535	P11166	Glucose transporter	90.61%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.17%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.07%	94.00%
CHEMBL3194	P02766	Transthyretin	88.89%	90.71%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL4208	P20618	Proteasome component C5	87.95%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.32%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	83.84%	90.20%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.80%	96.90%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.12%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.43%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.76%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.24%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	80.59%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.30%	96.00%

Plants that contains it

• Acer saccharum

Cross-Links

• PubChem: 56834590
• LOTUS: LTS0182907
• wikiData: Q27137311