Digalactosylglycerol

Details

• Internal ID: 5408ac44-0762-4e12-a7dd-64e989497202
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (2R,3R,4S,5R)-2-(hydroxymethyl)-6-[1,2,3-trihydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]oxane-3,4,5-triol
• InChI: InChI=1S/C15H28O13/c16-1-3-5(18)7(20)10(23)14(27-3)12(25)9(22)13(26)15-11(24)8(21)6(19)4(2-17)28-15/h3-26H,1-2H2/t3-,4-,5+,6+,7+,8+,9?,10-,11-,12?,13?,14?,15?/m1/s1
• InChI Key: JHORKUXMXSQYOS-SSGGBFIUSA-N
• Popularity: 236 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₁₃
• Molecular Weight: 416.37 g/mol
• Exact Mass: 416.15299094 g/mol
• Topological Polar Surface Area (TPSA): 241.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -7.25
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 6

Synonyms

• RefChem:920181
• CHEBI:61572
• SCHEMBL30854796

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9269	92.69%
Caco-2	-	0.9036	90.36%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6534	65.34%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9085	90.85%
OATP1B3 inhibitior	+	0.9724	97.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9621	96.21%
P-glycoprotein inhibitior	-	0.8838	88.38%
P-glycoprotein substrate	-	0.9761	97.61%
CYP3A4 substrate	-	0.6468	64.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7802	78.02%
CYP3A4 inhibition	-	0.9477	94.77%
CYP2C9 inhibition	-	0.9449	94.49%
CYP2C19 inhibition	-	0.9098	90.98%
CYP2D6 inhibition	-	0.9437	94.37%
CYP1A2 inhibition	-	0.9536	95.36%
CYP2C8 inhibition	-	0.9745	97.45%
CYP inhibitory promiscuity	-	0.9160	91.60%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6320	63.20%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.8996	89.96%
Skin irritation	-	0.8768	87.68%
Skin corrosion	-	0.9620	96.20%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4561	45.61%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.7449	74.49%
skin sensitisation	-	0.9186	91.86%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5059	50.59%
Acute Oral Toxicity (c)	IV	0.5354	53.54%
Estrogen receptor binding	-	0.7770	77.70%
Androgen receptor binding	-	0.7100	71.00%
Thyroid receptor binding	+	0.5881	58.81%
Glucocorticoid receptor binding	-	0.7352	73.52%
Aromatase binding	+	0.6657	66.57%
PPAR gamma	-	0.4884	48.84%
Honey bee toxicity	-	0.7862	78.62%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9400	94.00%
Fish aquatic toxicity	-	0.9402	94.02%

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	92.24%	91.11%
CHEMBL3589	P55263	Adenosine kinase	90.63%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.53%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.29%	86.92%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.14%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	82.07%	95.93%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.69%	98.05%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 129663930
• LOTUS: LTS0153380
• wikiData: Q105128131