[(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate

Details

• Internal ID: 6e4d02d3-994e-46c0-8c35-1abc8281647c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate
• InChI: InChI=1S/C13H28AsO12P/c1-14(2,20)3-10-11(18)12(19)13(26-10)23-5-9(17)7-25-27(21,22)24-6-8(16)4-15/h8-13,15-19H,3-7H2,1-2H3,(H,21,22)/t8-,9+,10-,11-,12-,13-/m1/s1
• InChI Key: QZSGXTWOHIPKTE-LREJFELKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₈AsO₁₂P
• Molecular Weight: 482.25 g/mol
• Exact Mass: 482.053433 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.07
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8435	84.35%
Caco-2	-	0.8335	83.35%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6317	63.17%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9315	93.15%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7816	78.16%
P-glycoprotein inhibitior	-	0.6862	68.62%
P-glycoprotein substrate	-	0.8821	88.21%
CYP3A4 substrate	+	0.5449	54.49%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8559	85.59%
CYP3A4 inhibition	-	0.9235	92.35%
CYP2C9 inhibition	-	0.7934	79.34%
CYP2C19 inhibition	-	0.7592	75.92%
CYP2D6 inhibition	-	0.8942	89.42%
CYP1A2 inhibition	-	0.7935	79.35%
CYP2C8 inhibition	-	0.9353	93.53%
CYP inhibitory promiscuity	-	0.9827	98.27%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5938	59.38%
Eye corrosion	-	0.9611	96.11%
Eye irritation	-	0.9074	90.74%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.9029	90.29%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7005	70.05%
Micronuclear	-	0.7026	70.26%
Hepatotoxicity	-	0.7207	72.07%
skin sensitisation	-	0.8281	82.81%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6844	68.44%
Acute Oral Toxicity (c)	III	0.5159	51.59%
Estrogen receptor binding	+	0.7210	72.10%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6198	61.98%
Glucocorticoid receptor binding	+	0.5952	59.52%
Aromatase binding	+	0.6065	60.65%
PPAR gamma	-	0.5101	51.01%
Honey bee toxicity	-	0.6630	66.30%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8250	82.50%
Fish aquatic toxicity	-	0.4502	45.02%

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	97.23%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.31%	97.29%
CHEMBL2581	P07339	Cathepsin D	91.40%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.31%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.05%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.32%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.72%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.63%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.36%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163033312
• LOTUS: LTS0064224
• wikiData: Q105232339