a-D-Sorf2P6P

Details

• Internal ID: 592aecda-ce70-4459-b1de-97a7fb93a1d9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses > Pentose phosphates
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate
• SMILES (Canonical): C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O
• SMILES (Isomeric): C([C@@H]1[C@@H]([C@H]([C@@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O
• InChI: InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5-,6-/m1/s1
• InChI Key: YXWOAJXNVLXPMU-JGWLITMVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄O₁₂P₂
• Molecular Weight: 340.12 g/mol
• Exact Mass: 339.99604987 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -2.99
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9545	95.45%
Caco-2	-	0.9066	90.66%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7222	72.22%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9154	91.54%
P-glycoprotein inhibitior	-	0.8783	87.83%
P-glycoprotein substrate	-	0.9488	94.88%
CYP3A4 substrate	+	0.5200	52.00%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.8504	85.04%
CYP3A4 inhibition	-	0.9745	97.45%
CYP2C9 inhibition	-	0.8773	87.73%
CYP2C19 inhibition	-	0.8490	84.90%
CYP2D6 inhibition	-	0.9153	91.53%
CYP1A2 inhibition	-	0.8731	87.31%
CYP2C8 inhibition	-	0.9182	91.82%
CYP inhibitory promiscuity	-	0.9751	97.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5841	58.41%
Eye corrosion	-	0.9483	94.83%
Eye irritation	-	0.9839	98.39%
Skin irritation	-	0.7772	77.72%
Skin corrosion	-	0.8665	86.65%
Ames mutagenesis	-	0.7654	76.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5133	51.33%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.6457	64.57%
skin sensitisation	-	0.8775	87.75%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5939	59.39%
Acute Oral Toxicity (c)	III	0.5040	50.40%
Estrogen receptor binding	+	0.6023	60.23%
Androgen receptor binding	-	0.7633	76.33%
Thyroid receptor binding	+	0.5413	54.13%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5528	55.28%
PPAR gamma	+	0.5538	55.38%
Honey bee toxicity	-	0.5522	55.22%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	95.36%	94.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.31%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.08%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.55%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	87.54%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.98%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	86.36%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.32%	91.71%
CHEMBL5957	P21589	5'-nucleotidase	84.28%	97.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.75%	86.92%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.86%	80.33%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 162979383
• LOTUS: LTS0162627
• wikiData: Q105368251