[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-hydroxyethenylamino)-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate

Details

• Internal ID: a9da1322-8a64-4bb4-a30d-0f449d7b59aa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Monosaccharide phosphates
• IUPAC Name: [(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-hydroxyethenylamino)-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
• InChI: InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
• InChI Key: HDVLYWBHLOERTL-FMDGEEDCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆NO₉P
• Molecular Weight: 301.19 g/mol
• Exact Mass: 301.05626809 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -2.48
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9582	95.82%
Caco-2	-	0.8747	87.47%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6021	60.21%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8759	87.59%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9811	98.11%
P-glycoprotein inhibitior	-	0.9183	91.83%
P-glycoprotein substrate	-	0.9402	94.02%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.8438	84.38%
CYP3A4 inhibition	-	0.9135	91.35%
CYP2C9 inhibition	-	0.8124	81.24%
CYP2C19 inhibition	-	0.7589	75.89%
CYP2D6 inhibition	-	0.8877	88.77%
CYP1A2 inhibition	-	0.7702	77.02%
CYP2C8 inhibition	-	0.9046	90.46%
CYP inhibitory promiscuity	-	0.9007	90.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5899	58.99%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.9883	98.83%
Skin irritation	-	0.7660	76.60%
Skin corrosion	-	0.9144	91.44%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7241	72.41%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.6801	68.01%
skin sensitisation	-	0.8221	82.21%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.7720	77.20%
Acute Oral Toxicity (c)	III	0.5167	51.67%
Estrogen receptor binding	-	0.5803	58.03%
Androgen receptor binding	-	0.7458	74.58%
Thyroid receptor binding	+	0.6074	60.74%
Glucocorticoid receptor binding	+	0.6013	60.13%
Aromatase binding	-	0.6933	69.33%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.6390	63.90%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.5244	52.44%

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	92.64%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	91.52%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.83%	97.29%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	87.19%	94.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.50%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.88%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.10%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.01%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	82.00%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.32%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104251
• LOTUS: LTS0031838
• wikiData: Q105026608