GlyTouCan:G46464TF

Details

• Internal ID: ac6f4a9c-39c5-44d9-bbd1-298dfbe90019
• Taxonomy: Organoheterocyclic compounds > Pyranodioxins
• IUPAC Name: 2-[7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-3,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one
• InChI: InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3
• InChI Key: ZJJQMILJDZZZHQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₇
• Molecular Weight: 330.37 g/mol
• Exact Mass: 330.16785316 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: -0.30

Synonyms

• CHEBI:81233
• 2-[7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-3,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one
• C17635
• Q27155174

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	97.07%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.51%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	88.88%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.03%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.22%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.05%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.93%	96.61%
CHEMBL4072	P07858	Cathepsin B	81.06%	93.67%

Plants that contains it

• Nepeta tenuifolia

Cross-Links

• PubChem: 5248526
• LOTUS: LTS0213806
• wikiData: Q27155174