Xylitol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	33a0567e-4eb0-4c71-9fc0-0dda65b5034d
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
IUPAC Name	(2S,4R)-pentane-1,2,3,4,5-pentol
SMILES (Canonical)	C(C(C(C(CO)O)O)O)O
SMILES (Isomeric)	C([C@H](C([C@H](CO)O)O)O)O
InChI	InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?
InChI Key	HEBKCHPVOIAQTA-NGQZWQHPSA-N
Popularity	11,926 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₁₂O₅
Molecular Weight	152.15 g/mol
Exact Mass	152.06847348 g/mol
Topological Polar Surface Area (TPSA)	101.00 Å²
XlogP	-2.50
Atomic LogP (AlogP)	-2.95
H-Bond Acceptor	5
H-Bond Donor	5
Rotatable Bonds	4

Synonyms

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ribitol

adonitol

Xylite

488-81-3

87-99-0

D-Xylitol

Adonite

Adonit

D-ribitol

Xyliton

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

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6240	62.40%
Caco-2	-	0.9482	94.82%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6031	60.31%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9717	97.17%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9677	96.77%
P-glycoprotein inhibitior	-	0.9823	98.23%
P-glycoprotein substrate	-	0.9876	98.76%
CYP3A4 substrate	-	0.8120	81.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7541	75.41%
CYP3A4 inhibition	-	0.9519	95.19%
CYP2C9 inhibition	-	0.9326	93.26%
CYP2C19 inhibition	-	0.9169	91.69%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.8471	84.71%
CYP2C8 inhibition	-	0.9966	99.66%
CYP inhibitory promiscuity	-	0.9681	96.81%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7273	72.73%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.7642	76.42%
Skin irritation	-	0.7849	78.49%
Skin corrosion	-	0.9831	98.31%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5587	55.87%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.8787	87.87%
skin sensitisation	-	0.9246	92.46%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4561	45.61%
Acute Oral Toxicity (c)	IV	0.6682	66.82%
Estrogen receptor binding	-	0.9198	91.98%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.7982	79.82%
Glucocorticoid receptor binding	-	0.7896	78.96%
Aromatase binding	-	0.8443	84.43%
PPAR gamma	-	0.8816	88.16%
Honey bee toxicity	-	0.9553	95.53%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.9491	94.91%

Targets

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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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.73%	97.29%

Plants that contains it

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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.

Adonis mongolica

Adonis tianschanicus

Anthriscus sylvestris

Bupleurum chinense

Bupleurum falcatum

Bupleurum gibraltaricum

Bupleurum scorzonerifolium

Cajanus cajan

Cannabis sativa

Capsella bursa-pastoris

Neopicrorhiza scrophulariiflora

Pogostemon cablin