Itoside A

Details

• Internal ID: 59a5baee-5406-41be-9031-837e1f58e89f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OC2C(C(C(OC2OC3=C(C=C(C=C3)O)CO)CO)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C(C=C3)O)CO)CO)O)O
• InChI: InChI=1S/C20H22O9/c21-9-12-8-13(23)6-7-14(12)27-20-18(17(25)16(24)15(10-22)28-20)29-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
• InChI Key: OKUXNMMTKMWVBG-BFMVXSJESA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₉
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.12638228 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 0.70

Synonyms

• CHEMBL497134
• NCGC00380234-01
• NCGC00380234-01_C20H22O9_4-Hydroxy-2-(hydroxymethyl)phenyl 2-O-benzoyl-beta-D-glucopyranoside

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
CHEMBL3060	Q9Y345	Glycine transporter 2	93.61%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.20%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.12%	96.09%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	89.12%	97.53%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.59%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.20%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.18%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	85.52%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.89%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	84.47%	90.20%
CHEMBL3194	P02766	Transthyretin	84.16%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.89%	96.95%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.86%	89.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.70%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.49%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.24%	95.89%

Plants that contains it

• Itoa orientalis

Cross-Links

• PubChem: 38361549
• LOTUS: LTS0204541
• wikiData: Q104401416