3-[4,5-Dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid

Details

• Internal ID: db430ce7-4c0f-42e6-9c5f-50180a75add6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid
• SMILES (Canonical): CC(C)(C(=O)O)C(=O)OC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)O
• SMILES (Isomeric): CC(C)(C(=O)O)C(=O)OC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)O
• InChI: InChI=1S/C18H24O9/c1-18(2,16(22)23)17(24)27-14-13(21)12(20)11(8-19)26-15(14)25-9-10-6-4-3-5-7-10/h3-7,11-15,19-21H,8-9H2,1-2H3,(H,22,23)
• InChI Key: FBAWPFOXNWRKOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₉
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.14203234 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 0.50

Synonyms

There are no found synonyms.

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
CHEMBL2581	P07339	Cathepsin D	97.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.59%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.02%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.83%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.98%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.97%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.12%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.89%	94.62%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.48%	97.53%

Plants that contains it

• Carica papaya

Cross-Links

• PubChem: 163076427
• LOTUS: LTS0199994
• wikiData: Q104992528