5-[(5-Hydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Details

• Internal ID: 337c5119-bd48-4833-97d0-0e51704a1274
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: 5-[(5-hydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
• SMILES (Canonical): C1=COC(C2C1C(C3C2O3)O)OC4C(C(C(C(C4O)O)O)O)CO
• SMILES (Isomeric): C1=COC(C2C1C(C3C2O3)O)OC4C(C(C(C(C4O)O)O)O)CO
• InChI: InChI=1S/C15H22O9/c16-3-5-7(17)9(19)10(20)11(21)12(5)24-15-6-4(1-2-22-15)8(18)14-13(6)23-14/h1-2,4-21H,3H2
• InChI Key: XCHBXOJVNFFCJZ-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): 152.00 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	94.32%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.28%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.31%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.79%	86.92%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.10%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.08%	99.17%

Plants that contains it

• Helianthus argophyllus
• Nuxia floribunda

Cross-Links

• PubChem: 162920727
• LOTUS: LTS0124751
• wikiData: Q105185103