Erythritol

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	4808d7c6-8ed6-4207-995c-30f9d481b6df
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
IUPAC Name	(2S,3R)-butane-1,2,3,4-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
InChI Key	UNXHWFMMPAWVPI-ZXZARUISSA-N
Popularity	5,719 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₁₀O₄
Molecular Weight	122.12 g/mol
Exact Mass	122.05790880 g/mol
Topological Polar Surface Area (TPSA)	80.90 Å²
XlogP	-2.30
Atomic LogP (AlogP)	-2.31
H-Bond Acceptor	4
H-Bond Donor	4
Rotatable Bonds	3

Synonyms

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meso-Erythritol

149-32-6

Phycitol

Erythrit

Mesoerythritol

Phycite

1,2,3,4-Butanetetrol, (2R,3S)-rel-

L-Erythritol

(2R,3S)-butane-1,2,3,4-tetrol

Antierythrite

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	-	0.6788	67.88%
Caco-2	-	0.9373	93.73%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6169	61.69%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9762	97.62%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9631	96.31%
P-glycoprotein inhibitior	-	0.9841	98.41%
P-glycoprotein substrate	-	0.9922	99.22%
CYP3A4 substrate	-	0.8381	83.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7541	75.41%
CYP3A4 inhibition	-	0.9348	93.48%
CYP2C9 inhibition	-	0.9264	92.64%
CYP2C19 inhibition	-	0.9061	90.61%
CYP2D6 inhibition	-	0.9328	93.28%
CYP1A2 inhibition	-	0.8171	81.71%
CYP2C8 inhibition	-	0.9975	99.75%
CYP inhibitory promiscuity	-	0.9548	95.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6643	66.43%
Eye corrosion	-	0.9835	98.35%
Eye irritation	+	0.6156	61.56%
Skin irritation	-	0.7716	77.16%
Skin corrosion	-	0.9703	97.03%
Ames mutagenesis	-	0.9883	98.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.5759	57.59%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7662	76.62%
skin sensitisation	-	0.9123	91.23%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6187	61.87%
Acute Oral Toxicity (c)	IV	0.6005	60.05%
Estrogen receptor binding	-	0.9392	93.92%
Androgen receptor binding	-	0.8679	86.79%
Thyroid receptor binding	-	0.8440	84.40%
Glucocorticoid receptor binding	-	0.8610	86.10%
Aromatase binding	-	0.8718	87.18%
PPAR gamma	-	0.9129	91.29%
Honey bee toxicity	-	0.9447	94.47%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.9395	93.95%

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
CHEMBL4040	P28482	MAP kinase ERK2	87.96%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.44%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.41%	97.29%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.69%	86.92%

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.

Artemisia dracunculus