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

Details

• Internal ID: 327b8b98-e7dc-4ac3-b6eb-e25149b577e0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-[(6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxane-3,4,5-triol
• SMILES (Canonical): C=C1C(CC2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O
• SMILES (Isomeric): C=C1C(CC2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O
• InChI: InChI=1S/C15H22O8/c1-6-8(17)4-7-2-3-21-14(10(6)7)23-15-13(20)12(19)11(18)9(5-16)22-15/h2-3,7-20H,1,4-5H2
• InChI Key: WGRQLYJSRDDYHN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₈
• Molecular Weight: 330.33 g/mol
• Exact Mass: 330.13146766 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: -1.70

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	97.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.80%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.09%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	82.32%	99.43%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.13%	86.92%

Plants that contains it

• Angelonia integerrima
• Antirrhinum majus
• Cymbalaria muralis
• Kickxia elatine
• Linaria flava
• Linaria japonica

Cross-Links

• PubChem: 74951213
• LOTUS: LTS0222894
• wikiData: Q104392784