(2S,4R,5R,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 0928659c-6e96-4427-b72e-b29262f01ff4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses > Hexose phosphates
• IUPAC Name: (2S,4R,5R,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C10H20NO11P/c11-1-2-20-23(18,19)22-6(4-12)8-7(14)5(13)3-10(17,21-8)9(15)16/h5-8,12-14,17H,1-4,11H2,(H,15,16)(H,18,19)/t5-,6+,7-,8-,10+/m1/s1
• InChI Key: ONDHTLCKQKAYRT-CSEVWPSDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀NO₁₁P
• Molecular Weight: 361.24 g/mol
• Exact Mass: 361.07739745 g/mol
• Topological Polar Surface Area (TPSA): 209.00 Ų
• XlogP: -7.20
• Atomic LogP (AlogP): -3.28
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9632	96.32%
Caco-2	-	0.9272	92.72%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5520	55.20%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9550	95.50%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9373	93.73%
P-glycoprotein inhibitior	-	0.8718	87.18%
P-glycoprotein substrate	-	0.6874	68.74%
CYP3A4 substrate	+	0.5883	58.83%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	-	0.8412	84.12%
CYP3A4 inhibition	-	0.8853	88.53%
CYP2C9 inhibition	-	0.8733	87.33%
CYP2C19 inhibition	-	0.8266	82.66%
CYP2D6 inhibition	-	0.9060	90.60%
CYP1A2 inhibition	-	0.7900	79.00%
CYP2C8 inhibition	-	0.6814	68.14%
CYP inhibitory promiscuity	-	0.9825	98.25%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6132	61.32%
Eye corrosion	-	0.9259	92.59%
Eye irritation	-	0.9904	99.04%
Skin irritation	-	0.7767	77.67%
Skin corrosion	-	0.8847	88.47%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4702	47.02%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8762	87.62%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4612	46.12%
Acute Oral Toxicity (c)	III	0.5491	54.91%
Estrogen receptor binding	+	0.5899	58.99%
Androgen receptor binding	+	0.5526	55.26%
Thyroid receptor binding	+	0.6071	60.71%
Glucocorticoid receptor binding	+	0.5780	57.80%
Aromatase binding	-	0.5391	53.91%
PPAR gamma	+	0.5938	59.38%
Honey bee toxicity	-	0.7498	74.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.9592	95.92%

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	98.03%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.65%	95.17%
CHEMBL4040	P28482	MAP kinase ERK2	94.19%	83.82%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	93.33%	94.01%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.30%	96.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.56%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.26%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.68%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.56%	97.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.54%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	88.16%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.61%	94.45%
CHEMBL3384	Q16512	Protein kinase N1	86.22%	80.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.46%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.11%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.33%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	82.20%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.86%	95.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.74%	92.32%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.22%	94.00%
CHEMBL251	P29274	Adenosine A2a receptor	80.77%	94.40%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.62%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.23%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162895169
• LOTUS: LTS0038009
• wikiData: Q105194600