Araf(a1-6)Gal(b)-O-iPr

Details

• Internal ID: f08d84f1-6101-4a70-a5a4-76027c881db1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-propan-2-yloxyoxane-3,4,5-triol
• InChI: InChI=1S/C14H26O10/c1-5(2)22-14-12(20)10(18)9(17)7(24-14)4-21-13-11(19)8(16)6(3-15)23-13/h5-20H,3-4H2,1-2H3/t6-,7+,8-,9-,10-,11+,12+,13+,14+/m0/s1
• InChI Key: NIAGSZGLNLDYNV-SDOPNMJFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₁₀
• Molecular Weight: 354.35 g/mol
• Exact Mass: 354.15259702 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -3.33
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9249	92.49%
Caco-2	-	0.8992	89.92%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8057	80.57%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9153	91.53%
P-glycoprotein inhibitior	-	0.9002	90.02%
P-glycoprotein substrate	-	0.9468	94.68%
CYP3A4 substrate	-	0.5464	54.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8487	84.87%
CYP3A4 inhibition	-	0.9644	96.44%
CYP2C9 inhibition	-	0.9268	92.68%
CYP2C19 inhibition	-	0.9137	91.37%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	-	0.9251	92.51%
CYP2C8 inhibition	-	0.9413	94.13%
CYP inhibitory promiscuity	-	0.8614	86.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6535	65.35%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9666	96.66%
Skin irritation	-	0.8874	88.74%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5767	57.67%
Micronuclear	-	0.8841	88.41%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9258	92.58%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5589	55.89%
Acute Oral Toxicity (c)	III	0.5512	55.12%
Estrogen receptor binding	-	0.7299	72.99%
Androgen receptor binding	-	0.7862	78.62%
Thyroid receptor binding	+	0.7032	70.32%
Glucocorticoid receptor binding	-	0.7340	73.40%
Aromatase binding	+	0.7485	74.85%
PPAR gamma	-	0.5231	52.31%
Honey bee toxicity	-	0.8106	81.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.8488	84.88%

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	94.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.06%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.60%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.95%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.91%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	86.17%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.44%	96.47%
CHEMBL2581	P07339	Cathepsin D	82.38%	98.95%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.64%	92.32%

Plants that contains it

• Elaeagnus pungens

Cross-Links

• PubChem: 46217193
• LOTUS: LTS0275598
• wikiData: Q105179700