2-(Hydroxymethyl)-6-(3,3,6-trimethylhepta-1,5-dien-4-yloxy)oxane-3,4,5-triol

Details

• Internal ID: 4efb975c-bc8b-473d-8a72-90fff13e3f16
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(hydroxymethyl)-6-(3,3,6-trimethylhepta-1,5-dien-4-yloxy)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CC(C(C)(C)C=C)OC1C(C(C(C(O1)CO)O)O)O)C
• SMILES (Isomeric): CC(=CC(C(C)(C)C=C)OC1C(C(C(C(O1)CO)O)O)O)C
• InChI: InChI=1S/C16H28O6/c1-6-16(4,5)11(7-9(2)3)22-15-14(20)13(19)12(18)10(8-17)21-15/h6-7,10-15,17-20H,1,8H2,2-5H3
• InChI Key: XHAYFIUIJVKIEL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₆
• Molecular Weight: 316.39 g/mol
• Exact Mass: 316.18858861 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 1.50

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	92.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.14%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.37%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.87%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.69%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.69%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.89%	82.50%

Plants that contains it

• Artemisia ordosica

Cross-Links

• PubChem: 163002398
• LOTUS: LTS0079283
• wikiData: Q105327965