(2S,3R,4S,5R)-5-(hydroxymethyl)(2,3-13C2)oxolane-2,3,4-triol

Details

• Internal ID: 15efbad2-1987-41ad-97d7-33e1072443bd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: (2S,3R,4S,5R)-5-(hydroxymethyl)(2,3-13C2)oxolane-2,3,4-triol
• SMILES (Canonical): C(C1C(C(C(O1)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([13C@H]([13C@H](O1)O)O)O)O
• InChI: InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m1/s1/i4+1,5+1
• InChI Key: HMFHBZSHGGEWLO-IESKFMFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀O₅
• Molecular Weight: 152.12 g/mol
• Exact Mass: 152.05953309 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -2.58
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7627	76.27%
Caco-2	-	0.9683	96.83%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6183	61.83%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8782	87.82%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9780	97.80%
P-glycoprotein inhibitior	-	0.9768	97.68%
P-glycoprotein substrate	-	0.9949	99.49%
CYP3A4 substrate	-	0.7326	73.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	-	0.9730	97.30%
CYP2C9 inhibition	-	0.9467	94.67%
CYP2C19 inhibition	-	0.9406	94.06%
CYP2D6 inhibition	-	0.9607	96.07%
CYP1A2 inhibition	-	0.9237	92.37%
CYP2C8 inhibition	-	0.9885	98.85%
CYP inhibitory promiscuity	-	0.9404	94.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6406	64.06%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9143	91.43%
Skin irritation	-	0.8044	80.44%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6372	63.72%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9376	93.76%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	IV	0.6482	64.82%
Estrogen receptor binding	-	0.9195	91.95%
Androgen receptor binding	-	0.8125	81.25%
Thyroid receptor binding	-	0.7306	73.06%
Glucocorticoid receptor binding	-	0.8651	86.51%
Aromatase binding	-	0.8103	81.03%
PPAR gamma	-	0.8582	85.82%
Honey bee toxicity	-	0.8750	87.50%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.8914	89.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	91.94%	95.93%
CHEMBL3589	P55263	Adenosine kinase	88.61%	98.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.17%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.08%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	80.45%	83.82%

Plants that contains it

• Codonopsis pilosula
• Crocus sativus
• Phragmites australis
• Psidium guajava

Cross-Links

• PubChem: 11959768
• NPASS: NPC299008