Ethyl beta-L-arabinopyranoside

Details

• Internal ID: fc96e735-e062-4d04-8150-45abccaf9cbe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4S,5S)-2-ethoxyoxane-3,4,5-triol
• SMILES (Canonical): CCOC1C(C(C(CO1)O)O)O
• SMILES (Isomeric): CCO[C@@H]1[C@@H]([C@H]([C@H](CO1)O)O)O
• InChI: InChI=1S/C7H14O5/c1-2-11-7-6(10)5(9)4(8)3-12-7/h4-10H,2-3H2,1H3/t4-,5-,6+,7-/m0/s1
• InChI Key: UBUITGRMYNAZAX-YTLHQDLWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₅
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.08412354 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.54
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8573	85.73%
Caco-2	-	0.8398	83.98%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7325	73.25%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9678	96.78%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9375	93.75%
P-glycoprotein inhibitior	-	0.9677	96.77%
P-glycoprotein substrate	-	0.9505	95.05%
CYP3A4 substrate	-	0.5665	56.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8431	84.31%
CYP3A4 inhibition	-	0.9807	98.07%
CYP2C9 inhibition	-	0.9518	95.18%
CYP2C19 inhibition	-	0.9159	91.59%
CYP2D6 inhibition	-	0.9483	94.83%
CYP1A2 inhibition	-	0.9386	93.86%
CYP2C8 inhibition	-	0.9610	96.10%
CYP inhibitory promiscuity	-	0.9631	96.31%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6946	69.46%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9282	92.82%
Skin irritation	-	0.8469	84.69%
Skin corrosion	-	0.9570	95.70%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7280	72.80%
Micronuclear	-	0.7726	77.26%
Hepatotoxicity	-	0.7145	71.45%
skin sensitisation	-	0.9307	93.07%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6222	62.22%
Acute Oral Toxicity (c)	III	0.5152	51.52%
Estrogen receptor binding	-	0.8604	86.04%
Androgen receptor binding	-	0.8831	88.31%
Thyroid receptor binding	-	0.5768	57.68%
Glucocorticoid receptor binding	-	0.7528	75.28%
Aromatase binding	-	0.8618	86.18%
PPAR gamma	-	0.7761	77.61%
Honey bee toxicity	-	0.8794	87.94%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.7751	77.51%

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	94.96%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.02%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.38%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.14%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.89%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	83.32%	95.93%
CHEMBL2581	P07339	Cathepsin D	82.24%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	81.54%	83.82%

Plants that contains it

• Hibiscus rosa-sinensis

Cross-Links

• PubChem: 100920963
• LOTUS: LTS0036314
• wikiData: Q105269675