D-Turanose, heptakis(trimethylsilyl)-

Details

• Internal ID: 95be26a4-bb40-4e07-8683-97bf04648ec6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [3,4,5-tris(trimethylsilyloxy)-6-[3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methanol
• SMILES (Canonical): C[Si](C)(C)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O[Si](C)(C)C)O[Si](C)(C)C)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)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C33H78O11Si7/c1-45(2,3)35-23-25-27(40-47(7,8)9)29(42-49(13,14)15)31(44-51(19,20)21)33(37-25)38-32-30(43-50(16,17)18)28(41-48(10,11)12)26(24(22-34)36-32)39-46(4,5)6/h24-34H,22-23H2,1-21H3
• InChI Key: UKHUTQREQAFREY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₇₈O₁₁Si₇
• Molecular Weight: 847.60 g/mol
• Exact Mass: 846.39289904 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 7.62
• H-Bond Acceptor: 11
• H-Bond Donor: 1
• Rotatable Bonds: 18

Synonyms

• D-Trehalose, 7TMS derivative
• UKHUTQREQAFREY-UHFFFAOYSA-N
• 2,3,4-Tris-O-(trimethylsilyl)hexopyranosyl 2,3,4,6-tetrakis-O-(trimethylsilyl)hexopyranoside #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7490	74.90%
Caco-2	-	0.7620	76.20%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6099	60.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9187	91.87%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5813	58.13%
P-glycoprotein inhibitior	+	0.6039	60.39%
P-glycoprotein substrate	-	0.9306	93.06%
CYP3A4 substrate	-	0.5158	51.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8370	83.70%
CYP3A4 inhibition	-	0.9600	96.00%
CYP2C9 inhibition	-	0.8670	86.70%
CYP2C19 inhibition	-	0.8075	80.75%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	-	0.8954	89.54%
CYP2C8 inhibition	-	0.8962	89.62%
CYP inhibitory promiscuity	-	0.9592	95.92%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5986	59.86%
Eye corrosion	-	0.9576	95.76%
Eye irritation	-	0.8548	85.48%
Skin irritation	-	0.8408	84.08%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5419	54.19%
Micronuclear	-	0.5841	58.41%
Hepatotoxicity	-	0.6194	61.94%
skin sensitisation	-	0.8345	83.45%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.5933	59.33%
Acute Oral Toxicity (c)	III	0.5398	53.98%
Estrogen receptor binding	+	0.7455	74.55%
Androgen receptor binding	-	0.4876	48.76%
Thyroid receptor binding	+	0.6216	62.16%
Glucocorticoid receptor binding	-	0.5326	53.26%
Aromatase binding	+	0.6100	61.00%
PPAR gamma	+	0.5666	56.66%
Honey bee toxicity	-	0.8678	86.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.7804	78.04%

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	92.83%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.80%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.24%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.25%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.17%	94.73%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.05%	96.09%

Plants that contains it

• Artemisia annua
• Artemisia carvifolia

Cross-Links

• PubChem: 553904
• NPASS: NPC236879