(3R,4S,5S,6R)-2-(2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Details

• Internal ID: 9c4f2734-017d-4218-b76c-bfcce0dfe842
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (3R,4S,5S,6R)-2-(2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• SMILES (Canonical): CCC1(C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): [2H]CCC1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
• InChI: InChI=1S/C8H16O6/c1-2-8(13)7(12)6(11)5(10)4(3-9)14-8/h4-7,9-13H,2-3H2,1H3/t4-,5-,6+,7-,8?/m1/s1/i1D
• InChI Key: RFGCQLNGVCZEAS-VROAPGSBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₆
• Molecular Weight: 209.21 g/mol
• Exact Mass: 209.10096497 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.44
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8909	89.09%
Caco-2	-	0.9092	90.92%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6818	68.18%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9552	95.52%
P-glycoprotein inhibitior	-	0.9691	96.91%
P-glycoprotein substrate	-	0.9557	95.57%
CYP3A4 substrate	-	0.6005	60.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8260	82.60%
CYP3A4 inhibition	-	0.9655	96.55%
CYP2C9 inhibition	-	0.9581	95.81%
CYP2C19 inhibition	-	0.9399	93.99%
CYP2D6 inhibition	-	0.9643	96.43%
CYP1A2 inhibition	-	0.9662	96.62%
CYP2C8 inhibition	-	0.9118	91.18%
CYP inhibitory promiscuity	-	0.9842	98.42%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7338	73.38%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9876	98.76%
Skin irritation	-	0.8506	85.06%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7053	70.53%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.5949	59.49%
skin sensitisation	-	0.9255	92.55%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.5597	55.97%
Acute Oral Toxicity (c)	III	0.4910	49.10%
Estrogen receptor binding	-	0.8521	85.21%
Androgen receptor binding	-	0.8722	87.22%
Thyroid receptor binding	-	0.6283	62.83%
Glucocorticoid receptor binding	-	0.6471	64.71%
Aromatase binding	-	0.7797	77.97%
PPAR gamma	-	0.7579	75.79%
Honey bee toxicity	-	0.8587	85.87%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8558	85.58%

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	92.59%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.42%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.94%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.23%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.74%	96.61%
CHEMBL2581	P07339	Cathepsin D	83.84%	98.95%
CHEMBL1977	P11473	Vitamin D receptor	83.21%	99.43%
CHEMBL2996	Q05655	Protein kinase C delta	82.79%	97.79%

Plants that contains it

• Iostephane heterophylla

Cross-Links

• PubChem: 141472729
• LOTUS: LTS0180457
• wikiData: Q105235381