2-(2,6-Dihydroxy-4-methoxyhexan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 82512b0b-da3e-4fea-820a-7f630f134fb5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(2,6-dihydroxy-4-methoxyhexan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C(C(CCO)OC)OC1C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): CC(C(C(CCO)OC)OC1C(C(C(C(O1)CO)O)O)O)O
• InChI: InChI=1S/C13H26O9/c1-6(16)12(7(20-2)3-4-14)22-13-11(19)10(18)9(17)8(5-15)21-13/h6-19H,3-5H2,1-2H3
• InChI Key: IWEQIFWODFFEPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₆O₉
• Molecular Weight: 326.34 g/mol
• Exact Mass: 326.15768240 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -3.05
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9019	90.19%
Caco-2	-	0.8907	89.07%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7186	71.86%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9584	95.84%
P-glycoprotein inhibitior	-	0.9058	90.58%
P-glycoprotein substrate	-	0.9102	91.02%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8389	83.89%
CYP3A4 inhibition	-	0.9674	96.74%
CYP2C9 inhibition	-	0.9318	93.18%
CYP2C19 inhibition	-	0.9379	93.79%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.9380	93.80%
CYP2C8 inhibition	-	0.9518	95.18%
CYP inhibitory promiscuity	-	0.9775	97.75%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7555	75.55%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9761	97.61%
Skin irritation	-	0.8038	80.38%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3847	38.47%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7041	70.41%
skin sensitisation	-	0.9094	90.94%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6397	63.97%
Estrogen receptor binding	-	0.6474	64.74%
Androgen receptor binding	-	0.6810	68.10%
Thyroid receptor binding	+	0.7121	71.21%
Glucocorticoid receptor binding	-	0.6393	63.93%
Aromatase binding	+	0.5638	56.38%
PPAR gamma	+	0.5636	56.36%
Honey bee toxicity	-	0.7819	78.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.9700	97.00%
Fish aquatic toxicity	-	0.9485	94.85%

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	97.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.20%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	88.57%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.27%	85.14%
CHEMBL2885	P07451	Carbonic anhydrase III	86.85%	87.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.09%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	85.05%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.98%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.23%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.31%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.90%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.04%	97.09%

Plants that contains it

• Adenium obesum

Cross-Links

• PubChem: 14607974
• LOTUS: LTS0112866
• wikiData: Q105121564