2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(4-hydroxypentan-2-yloxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: c8081c5a-8e89-4128-a414-0c6028cdb05e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(4-hydroxypentan-2-yloxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(CC(C)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): CC(CC(C)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C17H32O12/c1-6(19)3-7(2)27-17-15(25)13(23)11(21)9(29-17)5-26-16-14(24)12(22)10(20)8(4-18)28-16/h6-25H,3-5H2,1-2H3
• InChI Key: NFGPYCZFEDGPHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₂O₁₂
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.18937645 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -3.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.30%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.03%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	90.55%	95.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.13%	96.47%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.56%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	85.22%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.13%	97.09%

Plants that contains it

• Crescentia cujete

Cross-Links

• PubChem: 162881526
• LOTUS: LTS0039399
• wikiData: Q105178463