Pentose

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	1e7dee81-c2f4-45bd-a5b5-9f559bf3be14
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
IUPAC Name	oxane-2,3,4,5-tetrol
SMILES (Canonical)	C1C(C(C(C(O1)O)O)O)O
SMILES (Isomeric)	C1C(C(C(C(O1)O)O)O)O
InChI	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2
InChI Key	SRBFZHDQGSBBOR-UHFFFAOYSA-N
Popularity	2,075 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₅H₁₀O₅
Molecular Weight	150.13 g/mol
Exact Mass	150.05282342 g/mol
Topological Polar Surface Area (TPSA)	90.20 Å²
XlogP	-2.50
Atomic LogP (AlogP)	-2.58
H-Bond Acceptor	5
H-Bond Donor	4
Rotatable Bonds	0

Synonyms

Top

pentopyranoside

1132639-46-3

DTXSID60859031

Pentoses

RefChem:53295

GlyTouCan:G04045FF

CHEBI:25901

DTXCID60209350

CHEBI:131402

G04045FF

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8634	86.34%
Caco-2	-	0.9400	94.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6529	65.29%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9690	96.90%
OATP1B3 inhibitior	+	0.9538	95.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9759	97.59%
P-glycoprotein inhibitior	-	0.9835	98.35%
P-glycoprotein substrate	-	0.9769	97.69%
CYP3A4 substrate	-	0.6848	68.48%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.8290	82.90%
CYP3A4 inhibition	-	0.9807	98.07%
CYP2C9 inhibition	-	0.9780	97.80%
CYP2C19 inhibition	-	0.9760	97.60%
CYP2D6 inhibition	-	0.9604	96.04%
CYP1A2 inhibition	-	0.9791	97.91%
CYP2C8 inhibition	-	0.9853	98.53%
CYP inhibitory promiscuity	-	0.9899	98.99%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6785	67.85%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.8678	86.78%
Skin irritation	-	0.7808	78.08%
Skin corrosion	-	0.9192	91.92%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6824	68.24%
Micronuclear	-	0.5841	58.41%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.9215	92.15%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.7543	75.43%
Acute Oral Toxicity (c)	IV	0.4737	47.37%
Estrogen receptor binding	-	0.8683	86.83%
Androgen receptor binding	-	0.8901	89.01%
Thyroid receptor binding	-	0.6879	68.79%
Glucocorticoid receptor binding	-	0.7769	77.69%
Aromatase binding	-	0.8751	87.51%
PPAR gamma	-	0.8543	85.43%
Honey bee toxicity	-	0.8292	82.92%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.9127	91.27%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	87.72%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.09%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	85.00%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.69%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.25%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.17%	97.25%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.