(2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-3-methylnaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 16fe763c-c3ca-463f-8277-bd6b4d1137ca
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-3-methylnaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1=CC(=C2C(=C1O)C=CC=C2O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): CC1=CC(=C2C(=C1O)C=CC=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C17H20O8/c1-7-5-10(12-8(13(7)20)3-2-4-9(12)19)24-17-16(23)15(22)14(21)11(6-18)25-17/h2-5,11,14-23H,6H2,1H3/t11-,14-,15+,16-,17-/m1/s1
• InChI Key: MRLGZVFLBTWJSX-ZQOQDGPXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₈
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.11581759 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 0.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.95%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.22%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	93.35%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.01%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.61%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.54%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.34%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.29%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.72%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.04%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.57%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.33%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.83%	96.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.51%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.13%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.22%	93.65%

Plants that contains it

• Ceratostigma minus
• Dionaea muscipula
• Drosera intermedia
• Drosophyllum lusitanicum
• Nepenthes insignis

Cross-Links

• PubChem: 14482771
• LOTUS: LTS0198978
• wikiData: Q105170673