2-(Hydroxymethyl)-6-pentan-2-yloxyoxane-3,4,5-triol

Details

• Internal ID: 98cdea04-27a9-4178-8c75-32e16c444c76
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(hydroxymethyl)-6-pentan-2-yloxyoxane-3,4,5-triol
• InChI: InChI=1S/C11H22O6/c1-3-4-6(2)16-11-10(15)9(14)8(13)7(5-12)17-11/h6-15H,3-5H2,1-2H3
• InChI Key: WEQWTBXHHNXSHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₆
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.14163842 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -1.01
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7601	76.01%
Caco-2	-	0.8237	82.37%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7757	77.57%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9190	91.90%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9735	97.35%
P-glycoprotein inhibitior	-	0.9403	94.03%
P-glycoprotein substrate	-	0.9362	93.62%
CYP3A4 substrate	-	0.5606	56.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8329	83.29%
CYP3A4 inhibition	-	0.8474	84.74%
CYP2C9 inhibition	-	0.8624	86.24%
CYP2C19 inhibition	-	0.8515	85.15%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.8857	88.57%
CYP2C8 inhibition	-	0.9705	97.05%
CYP inhibitory promiscuity	-	0.9075	90.75%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7432	74.32%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9737	97.37%
Skin irritation	-	0.8187	81.87%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6169	61.69%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7708	77.08%
skin sensitisation	-	0.8852	88.52%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5651	56.51%
Acute Oral Toxicity (c)	III	0.6467	64.67%
Estrogen receptor binding	-	0.7637	76.37%
Androgen receptor binding	-	0.7890	78.90%
Thyroid receptor binding	+	0.6363	63.63%
Glucocorticoid receptor binding	-	0.6006	60.06%
Aromatase binding	-	0.6559	65.59%
PPAR gamma	-	0.7570	75.70%
Honey bee toxicity	-	0.8977	89.77%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8782	87.82%
Fish aquatic toxicity	-	0.6240	62.40%

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	96.24%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.79%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.82%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.06%	95.93%
CHEMBL4040	P28482	MAP kinase ERK2	88.42%	83.82%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.72%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.63%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.52%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.04%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.33%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.77%	94.73%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.17%	92.86%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.52%	82.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.34%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.04%	96.00%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 85280613
• LOTUS: LTS0173369
• wikiData: Q105303317