(2S,3S,4R,5R)-2-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

Details

• Internal ID: 9231c6b6-7377-4e30-b747-9ecf0847f47d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (2S,3S,4R,5R)-2-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
• InChI: InChI=1S/C7H14O6/c1-12-7(3-8)6(11)5(10)4(9)2-13-7/h4-6,8-11H,2-3H2,1H3/t4-,5-,6+,7+/m1/s1
• InChI Key: APKXYJAUJLWHFF-JWXFUTCRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₆
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.07903816 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -2.57
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9425	94.25%
Caco-2	-	0.8674	86.74%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6835	68.35%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9474	94.74%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9393	93.93%
P-glycoprotein inhibitior	-	0.9774	97.74%
P-glycoprotein substrate	-	0.8887	88.87%
CYP3A4 substrate	-	0.5629	56.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9669	96.69%
CYP2C9 inhibition	-	0.9404	94.04%
CYP2C19 inhibition	-	0.9208	92.08%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	-	0.9357	93.57%
CYP2C8 inhibition	-	0.9511	95.11%
CYP inhibitory promiscuity	-	0.9804	98.04%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6837	68.37%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9596	95.96%
Skin irritation	-	0.8278	82.78%
Skin corrosion	-	0.9565	95.65%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6577	65.77%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.7199	71.99%
skin sensitisation	-	0.9055	90.55%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6153	61.53%
Acute Oral Toxicity (c)	III	0.5512	55.12%
Estrogen receptor binding	-	0.8329	83.29%
Androgen receptor binding	-	0.8007	80.07%
Thyroid receptor binding	-	0.7394	73.94%
Glucocorticoid receptor binding	-	0.7086	70.86%
Aromatase binding	-	0.8697	86.97%
PPAR gamma	-	0.8243	82.43%
Honey bee toxicity	-	0.8733	87.33%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.8610	86.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.11%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.29%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.41%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.21%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.79%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.05%	97.09%

Plants that contains it

• Vaccinium myrtillus

Cross-Links

• PubChem: 53655245
• LOTUS: LTS0212829
• wikiData: Q104916383