Poly(galactosylglycerol phosphate)

Details

• Internal ID: a196ba26-ead3-4c4b-ab86-362d0b81a135
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Monosaccharide phosphates
• IUPAC Name: [3-hydroxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate
• InChI: InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4?,5-,6+,7+,8-,9+/m1/s1
• InChI Key: PLJAVYDLNJODGD-KJUJXXMOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₉O₁₁P
• Molecular Weight: 334.21 g/mol
• Exact Mass: 334.06649842 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -3.73
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

• [3-hydroxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate
• SCHEMBL23521050
• DTXSID50234671
• C04641

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9838	98.38%
Caco-2	-	0.9339	93.39%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7616	76.16%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9245	92.45%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9234	92.34%
P-glycoprotein inhibitior	-	0.9080	90.80%
P-glycoprotein substrate	-	0.9565	95.65%
CYP3A4 substrate	+	0.5307	53.07%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8565	85.65%
CYP3A4 inhibition	-	0.9729	97.29%
CYP2C9 inhibition	-	0.9024	90.24%
CYP2C19 inhibition	-	0.8835	88.35%
CYP2D6 inhibition	-	0.9173	91.73%
CYP1A2 inhibition	-	0.9112	91.12%
CYP2C8 inhibition	-	0.9397	93.97%
CYP inhibitory promiscuity	-	0.9723	97.23%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5849	58.49%
Eye corrosion	-	0.9578	95.78%
Eye irritation	-	0.9603	96.03%
Skin irritation	-	0.7943	79.43%
Skin corrosion	-	0.8712	87.12%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5482	54.82%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8711	87.11%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5658	56.58%
Acute Oral Toxicity (c)	III	0.4709	47.09%
Estrogen receptor binding	-	0.5731	57.31%
Androgen receptor binding	-	0.5308	53.08%
Thyroid receptor binding	-	0.5611	56.11%
Glucocorticoid receptor binding	-	0.7406	74.06%
Aromatase binding	+	0.5876	58.76%
PPAR gamma	-	0.5560	55.60%
Honey bee toxicity	+	0.6002	60.02%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8555	85.55%
Fish aquatic toxicity	-	0.8024	80.24%

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	96.10%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	92.90%	94.01%
CHEMBL3401	O75469	Pregnane X receptor	87.11%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.76%	91.71%
CHEMBL4040	P28482	MAP kinase ERK2	84.81%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.13%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.82%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	82.82%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.97%	86.92%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.53%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.39%	96.61%

Plants that contains it

• Ageratina adenophora

Cross-Links

• PubChem: 440418
• LOTUS: LTS0092124
• wikiData: Q105234391