1-Sulfoquinovosylglycerol

Details

• Internal ID: 2629d05c-733a-4615-aad6-371bfd062014
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols
• IUPAC Name: [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)S(=O)(=O)[O-]
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H](CO)O)O)O)O)S(=O)(=O)[O-]
• InChI: InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/p-1/t4-,5-,6-,7+,8-,9+/m1/s1
• InChI Key: JTXHNMDHGMNPEG-NZJLWHDDSA-M
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇O₁₀S-
• Molecular Weight: 317.29 g/mol
• Exact Mass: 317.05424291 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -4.29
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

• SQGro
• CHEBI:190012
• 3-(6-sulfo-alpha-D-quinovosyl)glycerol
• 3-(alpha-D-6-sulfoquinovosyl)-sn-glycerol(1-)
• 1-O-(6-Sulfonato-6-deoxy-alpha-D-glucopyranosyl)-D-glycerol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9230	92.30%
Caco-2	-	0.8608	86.08%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.3995	39.95%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9397	93.97%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9559	95.59%
P-glycoprotein inhibitior	-	0.9290	92.90%
P-glycoprotein substrate	-	0.9475	94.75%
CYP3A4 substrate	-	0.5592	55.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8615	86.15%
CYP3A4 inhibition	-	0.9846	98.46%
CYP2C9 inhibition	-	0.8262	82.62%
CYP2C19 inhibition	-	0.8099	80.99%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	-	0.7712	77.12%
CYP2C8 inhibition	-	0.9422	94.22%
CYP inhibitory promiscuity	-	0.9882	98.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5028	50.28%
Carcinogenicity (trinary)	Non-required	0.6236	62.36%
Eye corrosion	-	0.9553	95.53%
Eye irritation	-	0.9612	96.12%
Skin irritation	-	0.7930	79.30%
Skin corrosion	-	0.8836	88.36%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7025	70.25%
Micronuclear	+	0.7559	75.59%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.7955	79.55%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7802	78.02%
Acute Oral Toxicity (c)	III	0.5702	57.02%
Estrogen receptor binding	-	0.7214	72.14%
Androgen receptor binding	-	0.7412	74.12%
Thyroid receptor binding	-	0.6061	60.61%
Glucocorticoid receptor binding	-	0.5566	55.66%
Aromatase binding	-	0.6894	68.94%
PPAR gamma	-	0.5908	59.08%
Honey bee toxicity	-	0.6328	63.28%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9400	94.00%
Fish aquatic toxicity	-	0.6180	61.80%

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	93.01%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.80%	95.93%
CHEMBL2581	P07339	Cathepsin D	87.36%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.72%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.45%	86.92%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.01%	98.05%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.90%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	82.89%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.32%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.21%	95.56%

Plants that contains it

• Bombax ceiba
• Juniperus chinensis

Cross-Links

• PubChem: 100920818
• NPASS: NPC247301