(2S,3R,4S,5S,6R)-2-[(1R)-1,2-dihydroxyethyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Details

• Internal ID: 368e3bce-a75b-4a01-ad40-65591e94912f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(1R)-1,2-dihydroxyethyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• InChI: InChI=1S/C8H16O8/c9-1-3-5(12)6(13)7(14)8(15,16-3)4(11)2-10/h3-7,9-15H,1-2H2/t3-,4-,5-,6+,7-,8+/m1/s1
• InChI Key: QVTGRTRPQZINRF-CUYQCCFGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₈
• Molecular Weight: 240.21 g/mol
• Exact Mass: 240.08451746 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -4.50
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9650	96.50%
Caco-2	-	0.9471	94.71%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6548	65.48%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9614	96.14%
P-glycoprotein inhibitior	-	0.9660	96.60%
P-glycoprotein substrate	-	0.9385	93.85%
CYP3A4 substrate	-	0.6480	64.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	-	0.9788	97.88%
CYP2C9 inhibition	-	0.9700	97.00%
CYP2C19 inhibition	-	0.9518	95.18%
CYP2D6 inhibition	-	0.9630	96.30%
CYP1A2 inhibition	-	0.9758	97.58%
CYP2C8 inhibition	-	0.9701	97.01%
CYP inhibitory promiscuity	-	0.9868	98.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6662	66.62%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9897	98.97%
Skin irritation	-	0.8573	85.73%
Skin corrosion	-	0.9564	95.64%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6354	63.54%
Micronuclear	-	0.8541	85.41%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9261	92.61%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7298	72.98%
Acute Oral Toxicity (c)	IV	0.5999	59.99%
Estrogen receptor binding	-	0.8541	85.41%
Androgen receptor binding	-	0.7609	76.09%
Thyroid receptor binding	-	0.5660	56.60%
Glucocorticoid receptor binding	-	0.5284	52.84%
Aromatase binding	-	0.7642	76.42%
PPAR gamma	-	0.7798	77.98%
Honey bee toxicity	-	0.7680	76.80%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.9538	95.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.78%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.19%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.49%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	86.54%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	85.87%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.74%	96.61%
CHEMBL2581	P07339	Cathepsin D	81.66%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.45%	97.09%

Plants that contains it

• Laurus nobilis

Cross-Links

• PubChem: 162870234
• LOTUS: LTS0167036
• wikiData: Q105228900