2,3,4,5,6-Pentakis(trimethylsilyloxy)hexanal

Details

• Internal ID: 64ea6c8e-5dc1-4092-99ab-d10754c2f29f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: 2,3,4,5,6-pentakis(trimethylsilyloxy)hexanal
• SMILES (Canonical): C[Si](C)(C)OCC(C(C(C(C=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
• SMILES (Isomeric): C[Si](C)(C)OCC(C(C(C(C=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C21H52O6Si5/c1-28(2,3)23-17-19(25-30(7,8)9)21(27-32(13,14)15)20(26-31(10,11)12)18(16-22)24-29(4,5)6/h16,18-21H,17H2,1-15H3
• InChI Key: PPTMWEDTYQRQBC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₅₂O₆Si₅
• Molecular Weight: 541.10 g/mol
• Exact Mass: 540.26102205 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 5.92
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

• D-Galactose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-
• Galactose, penta-TMS-ether
• D-Galactose, 5TMS derivative
• PPTMWEDTYQRQBC-UHFFFAOYSA-N
• Galactose, pentakis-O-(trimethylsilyl)-
• 2,3,4,5,6-Pentakis-O-(trimethylsilyl)hexose

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7586	75.86%
Caco-2	+	0.5987	59.87%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7653	76.53%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9271	92.71%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8764	87.64%
P-glycoprotein inhibitior	-	0.6862	68.62%
P-glycoprotein substrate	-	0.8848	88.48%
CYP3A4 substrate	-	0.5423	54.23%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7951	79.51%
CYP3A4 inhibition	-	0.9591	95.91%
CYP2C9 inhibition	-	0.8686	86.86%
CYP2C19 inhibition	-	0.8291	82.91%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.8826	88.26%
CYP2C8 inhibition	-	0.9046	90.46%
CYP inhibitory promiscuity	-	0.9536	95.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6482	64.82%
Eye corrosion	+	0.4843	48.43%
Eye irritation	-	0.7967	79.67%
Skin irritation	-	0.7625	76.25%
Skin corrosion	-	0.9849	98.49%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3975	39.75%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5036	50.36%
skin sensitisation	-	0.7106	71.06%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6224	62.24%
Acute Oral Toxicity (c)	III	0.4746	47.46%
Estrogen receptor binding	+	0.5741	57.41%
Androgen receptor binding	-	0.7135	71.35%
Thyroid receptor binding	+	0.5926	59.26%
Glucocorticoid receptor binding	-	0.6970	69.70%
Aromatase binding	-	0.7129	71.29%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.6669	66.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.7223	72.23%

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	88.20%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.13%	94.73%
CHEMBL2581	P07339	Cathepsin D	84.62%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.83%	96.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.07%	93.10%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.80%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.67%	86.33%

Plants that contains it

• Artemisia annua
• Artemisia carvifolia

Cross-Links

• PubChem: 522260
• NPASS: NPC295123