2-Butoxy-4,6-dimethyloxane-3,4,5-triol

Details

• Internal ID: 0ed756f6-bbe1-4ea8-b32c-346d22a007ca
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-butoxy-4,6-dimethyloxane-3,4,5-triol
• InChI: InChI=1S/C11H22O5/c1-4-5-6-15-10-9(13)11(3,14)8(12)7(2)16-10/h7-10,12-14H,4-6H2,1-3H3
• InChI Key: KOASSBQKBFHBBF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₅
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.14672380 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.02
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6719	67.19%
Caco-2	-	0.5330	53.30%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7596	75.96%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9027	90.27%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9454	94.54%
P-glycoprotein inhibitior	-	0.9072	90.72%
P-glycoprotein substrate	-	0.8352	83.52%
CYP3A4 substrate	+	0.5296	52.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8391	83.91%
CYP3A4 inhibition	-	0.8155	81.55%
CYP2C9 inhibition	-	0.8361	83.61%
CYP2C19 inhibition	-	0.8604	86.04%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	-	0.8600	86.00%
CYP2C8 inhibition	-	0.7908	79.08%
CYP inhibitory promiscuity	-	0.8884	88.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6661	66.61%
Eye corrosion	-	0.9798	97.98%
Eye irritation	-	0.9863	98.63%
Skin irritation	-	0.7498	74.98%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6559	65.59%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5824	58.24%
skin sensitisation	-	0.8230	82.30%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5475	54.75%
Acute Oral Toxicity (c)	III	0.7017	70.17%
Estrogen receptor binding	-	0.6664	66.64%
Androgen receptor binding	-	0.7222	72.22%
Thyroid receptor binding	+	0.6552	65.52%
Glucocorticoid receptor binding	-	0.5879	58.79%
Aromatase binding	-	0.7577	75.77%
PPAR gamma	-	0.5601	56.01%
Honey bee toxicity	-	0.9768	97.68%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5132	51.32%
Fish aquatic toxicity	-	0.5300	53.00%

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	95.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.00%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.67%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	86.18%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.70%	92.86%

Plants that contains it

• Carissa spinarum

Cross-Links

• PubChem: 162936951
• LOTUS: LTS0260436
• wikiData: Q105143724