3,4,5-Trimethoxy-2-(methoxymethyl)-6-(1,3,4,5-tetramethoxypentan-2-yloxy)oxane

Details

• Internal ID: 67e4fad4-79e3-4aec-a0cd-36125f43da05
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 3,4,5-trimethoxy-2-(methoxymethyl)-6-(1,3,4,5-tetramethoxypentan-2-yloxy)oxane
• SMILES (Canonical): COCC1C(C(C(C(O1)OC(COC)C(C(COC)OC)OC)OC)OC)OC
• SMILES (Isomeric): COCC1C(C(C(C(O1)OC(COC)C(C(COC)OC)OC)OC)OC)OC
• InChI: InChI=1S/C19H38O10/c1-20-9-12(23-4)15(24-5)13(10-21-2)28-19-18(27-8)17(26-7)16(25-6)14(29-19)11-22-3/h12-19H,9-11H2,1-8H3
• InChI Key: ZUNVPNBFBAFOBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₈O₁₀
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.24649740 g/mol
• Topological Polar Surface Area (TPSA): 92.30 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8515	85.15%
Caco-2	+	0.6121	61.21%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5829	58.29%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5666	56.66%
P-glycoprotein inhibitior	-	0.6660	66.60%
P-glycoprotein substrate	-	0.7933	79.33%
CYP3A4 substrate	+	0.5603	56.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8338	83.38%
CYP3A4 inhibition	-	0.9648	96.48%
CYP2C9 inhibition	-	0.9579	95.79%
CYP2C19 inhibition	-	0.8526	85.26%
CYP2D6 inhibition	-	0.9342	93.42%
CYP1A2 inhibition	-	0.8842	88.42%
CYP2C8 inhibition	-	0.8357	83.57%
CYP inhibitory promiscuity	-	0.9382	93.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.9554	95.54%
Eye irritation	-	0.6521	65.21%
Skin irritation	-	0.8709	87.09%
Skin corrosion	-	0.9837	98.37%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6554	65.54%
Micronuclear	-	0.7926	79.26%
Hepatotoxicity	-	0.5964	59.64%
skin sensitisation	-	0.8029	80.29%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4595	45.95%
Acute Oral Toxicity (c)	III	0.8016	80.16%
Estrogen receptor binding	-	0.5570	55.70%
Androgen receptor binding	-	0.6910	69.10%
Thyroid receptor binding	+	0.7440	74.40%
Glucocorticoid receptor binding	-	0.5721	57.21%
Aromatase binding	-	0.5057	50.57%
PPAR gamma	-	0.5317	53.17%
Honey bee toxicity	-	0.6405	64.05%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.6230	62.30%

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	95.85%	96.09%
CHEMBL204	P00734	Thrombin	90.27%	96.01%
CHEMBL2581	P07339	Cathepsin D	86.69%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.80%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.51%	97.09%

Plants that contains it

• Phaseolus coccineus

Cross-Links

• PubChem: 162980396
• LOTUS: LTS0231022
• wikiData: Q105383882