Gal(b1-2)a-Glc

Details

• Internal ID: b7729563-d243-4712-b547-22bdf3d05281
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
• SMILES (Canonical): C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11+,12+/m1/s1
• InChI Key: HIWPGCMGAMJNRG-CQHUIXDMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₁₁
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11621151 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -5.40
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

• CHEBI:153828
• beta-D-Galp-(1->2)-alpha-D-Glcp
• 2-O-beta-D-galactopyranosyl-alpha-D-glucopyranose
• beta-D-galacto-hexopyranosyl-(1->2)-alpha-D-gluco-hexopyranose
• WURCS=2.0/2,2,1/[a2122h-1a_1-5][a2112h-1b_1-5]/1-2/a2-b1
• (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9680	96.80%
Caco-2	-	0.9372	93.72%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9305	93.05%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9628	96.28%
P-glycoprotein inhibitior	-	0.9244	92.44%
P-glycoprotein substrate	-	0.9882	98.82%
CYP3A4 substrate	-	0.5768	57.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9645	96.45%
CYP2C9 inhibition	-	0.9376	93.76%
CYP2C19 inhibition	-	0.9083	90.83%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.9610	96.10%
CYP2C8 inhibition	-	0.9465	94.65%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9606	96.06%
Skin irritation	-	0.8992	89.92%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4395	43.95%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.9500	95.00%
skin sensitisation	-	0.9455	94.55%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6146	61.46%
Acute Oral Toxicity (c)	IV	0.6266	62.66%
Estrogen receptor binding	-	0.7967	79.67%
Androgen receptor binding	-	0.6322	63.22%
Thyroid receptor binding	+	0.6797	67.97%
Glucocorticoid receptor binding	-	0.7547	75.47%
Aromatase binding	+	0.7583	75.83%
PPAR gamma	+	0.5478	54.78%
Honey bee toxicity	-	0.6605	66.05%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.8800	88.00%

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	92.43%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	88.31%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.04%	96.09%
CHEMBL3589	P55263	Adenosine kinase	86.97%	98.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.83%	86.92%

Plants that contains it

• Rubus niveus

Cross-Links

• PubChem: 91854863
• LOTUS: LTS0020042
• wikiData: Q105029077