3-O-(6-O-alpha-D-Galactopyranosyl-beta-D-galactopyranosyl)-L-glycerol

Details

• Internal ID: 39d4b8b1-27af-4cad-80e2-9296f757109a
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > 3-O-beta-D-digalactosyl-sn-glycerols
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(CO)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H](CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C15H28O13/c16-1-5(18)3-25-14-13(24)11(22)9(20)7(28-14)4-26-15-12(23)10(21)8(19)6(2-17)27-15/h5-24H,1-4H2/t5-,6-,7-,8+,9+,10+,11+,12-,13-,14-,15+/m1/s1
• InChI Key: CPJPQXHWHOMKBP-HQDWSMQCSA-N
• Popularity: 1 reference 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): 219.00 Ų
• XlogP: -5.50
• Atomic LogP (AlogP): -6.02
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

• BDBM50478440
• 3-O-(6-O-alpha-D-Galactopyranosyl-beta-D-galactopyranosyl)-L-glycerol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9621	96.21%
Caco-2	-	0.8899	88.99%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6424	64.24%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9340	93.40%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8913	89.13%
P-glycoprotein inhibitior	-	0.8828	88.28%
P-glycoprotein substrate	-	0.9608	96.08%
CYP3A4 substrate	-	0.5721	57.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9683	96.83%
CYP2C9 inhibition	-	0.9621	96.21%
CYP2C19 inhibition	-	0.9398	93.98%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.9631	96.31%
CYP2C8 inhibition	-	0.9396	93.96%
CYP inhibitory promiscuity	-	0.9472	94.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6764	67.64%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.9055	90.55%
Skin irritation	-	0.8853	88.53%
Skin corrosion	-	0.9699	96.99%
Ames mutagenesis	-	0.8254	82.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8042	80.42%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.9424	94.24%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6826	68.26%
Acute Oral Toxicity (c)	IV	0.5607	56.07%
Estrogen receptor binding	-	0.6332	63.32%
Androgen receptor binding	-	0.7887	78.87%
Thyroid receptor binding	+	0.6259	62.59%
Glucocorticoid receptor binding	-	0.6548	65.48%
Aromatase binding	+	0.7766	77.66%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7361	73.61%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.9152	91.52%

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	93.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.55%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.87%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.89%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	85.45%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.76%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.72%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.83%	96.00%
CHEMBL3589	P55263	Adenosine kinase	80.60%	98.05%

Plants that contains it

• Styphnolobium japonicum

Cross-Links

• PubChem: 44575502
• NPASS: NPC145112
• LOTUS: LTS0078625
• wikiData: Q104967603