Saccharumoside A

Details

• Internal ID: b39857de-23c9-4e8b-ae36-214f5445d8e4
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
• SMILES (Canonical): COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O)OC)CCCO
• SMILES (Isomeric): COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O)OC)CCCO
• InChI: InChI=1S/C34H40O14/c1-42-24-14-19(6-8-22(24)37)33(41)45-16-27-28(38)29(39)30(40)34(47-27)46-23-9-7-18(13-25(23)43-2)31-21(15-36)20-11-17(5-4-10-35)12-26(44-3)32(20)48-31/h6-9,11-14,21,27-31,34-40H,4-5,10,15-16H2,1-3H3/t21-,27-,28-,29+,30-,31+,34-/m1/s1
• InChI Key: VGTBWTHKJXOATF-DIGBNQJTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀O₁₄
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.24180595 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 1.60

Synonyms

• CHEBI:68959
• CHEMBL1923078
• Q27137310

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	99.13%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.52%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.50%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.17%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.65%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	92.60%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.93%	86.92%
CHEMBL2535	P11166	Glucose transporter	91.42%	98.75%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.15%	94.73%
CHEMBL3194	P02766	Transthyretin	88.00%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.51%	97.09%
CHEMBL4208	P20618	Proteasome component C5	84.45%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.36%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.28%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.06%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	84.00%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.68%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.60%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.74%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.48%	96.95%

Plants that contains it

• Acer saccharum

Cross-Links

• PubChem: 56834589
• LOTUS: LTS0252771
• wikiData: Q27137310