2-[(5,6-dihydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 695365a4-0770-4642-aea2-b77d4d3c6681
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[(5,6-dihydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C=C1C2C(C=COC2OC3C(C(C(C(O3)CO)O)O)O)C(C1O)O
• SMILES (Isomeric): C=C1C2C(C=COC2OC3C(C(C(C(O3)CO)O)O)O)C(C1O)O
• InChI: InChI=1S/C15H22O9/c1-5-8-6(10(18)9(5)17)2-3-22-14(8)24-15-13(21)12(20)11(19)7(4-16)23-15/h2-3,6-21H,1,4H2
• InChI Key: NZUIJGRMABSDPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₉
• Molecular Weight: 346.33 g/mol
• Exact Mass: 346.12638228 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -2.70

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	94.85%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.62%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	87.00%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.85%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.60%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.12%	86.92%
CHEMBL1977	P11473	Vitamin D receptor	81.37%	99.43%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.99%	99.17%

Plants that contains it

• Linaria japonica

Cross-Links

• PubChem: 162889440
• LOTUS: LTS0069903
• wikiData: Q105188450