Phosphatidylglycerols

Details

• Internal ID: 152f684d-1e59-4a3d-addb-5dee21948fde
• Taxonomy: Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphates
• IUPAC Name: 2,3-dihydroxypropyl dihydrogen phosphate;ethanol;propane
• InChI: InChI=1S/C3H9O6P.C3H8.C2H6O/c4-1-3(5)2-9-10(6,7)8;1-3-2;1-2-3/h3-5H,1-2H2,(H2,6,7,8);3H2,1-2H3;3H,2H2,1H3
• InChI Key: GDQGIGPGALPYCN-UHFFFAOYSA-N
• Popularity: 4,149 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₂₃O₇P
• Molecular Weight: 262.24 g/mol
• Exact Mass: 262.11814007 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.14
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

• PtdGro
• phosphatidylglycerols
• Glycerol Phosphoglycerides
• RefChem:389200
• Phosphoglycerides, Glycerol
• 3(3-phosphatidyl-)glycerol
• 3-(3-sn-phosphatidyl)glycerol
• CHEBI:17517
• CFDCE451-E1B6-4365-BF15-6D6AD0FD4320

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4583	45.83%
Caco-2	-	0.9132	91.32%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7502	75.02%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9612	96.12%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9546	95.46%
P-glycoprotein inhibitior	-	0.9776	97.76%
P-glycoprotein substrate	-	0.9393	93.93%
CYP3A4 substrate	-	0.5938	59.38%
CYP2C9 substrate	-	0.8174	81.74%
CYP2D6 substrate	-	0.8010	80.10%
CYP3A4 inhibition	-	0.9157	91.57%
CYP2C9 inhibition	-	0.8774	87.74%
CYP2C19 inhibition	-	0.8339	83.39%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	-	0.8886	88.86%
CYP2C8 inhibition	-	0.9881	98.81%
CYP inhibitory promiscuity	-	0.9617	96.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.7856	78.56%
Eye irritation	-	0.6851	68.51%
Skin irritation	-	0.7087	70.87%
Skin corrosion	-	0.7423	74.23%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6369	63.69%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8490	84.90%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4764	47.64%
Acute Oral Toxicity (c)	III	0.6376	63.76%
Estrogen receptor binding	-	0.6179	61.79%
Androgen receptor binding	-	0.7474	74.74%
Thyroid receptor binding	-	0.7246	72.46%
Glucocorticoid receptor binding	-	0.6467	64.67%
Aromatase binding	-	0.7432	74.32%
PPAR gamma	-	0.7015	70.15%
Honey bee toxicity	-	0.5816	58.16%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.7838	78.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	98.84%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.50%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.64%	92.86%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.58%	91.71%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	87.25%	94.01%
CHEMBL2581	P07339	Cathepsin D	85.06%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.85%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	82.60%	93.31%
CHEMBL4333	P21453	Sphingosine 1-phosphate receptor Edg-1	80.82%	96.99%

Plants that contains it

• Hippophae rhamnoides

Cross-Links

• PubChem: 45109789
• NPASS: NPC32306