D-Erythrose

Details

• Internal ID: 823dfea7-d7f4-4e39-8666-3b30456e61b4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: (2R,3R)-2,3,4-trihydroxybutanal
• SMILES (Canonical): C(C(C(C=O)O)O)O
• SMILES (Isomeric): C([C@H]([C@H](C=O)O)O)O
• InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1
• InChI Key: YTBSYETUWUMLBZ-IUYQGCFVSA-N
• Popularity: 899 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈O₄
• Molecular Weight: 120.10 g/mol
• Exact Mass: 120.04225873 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -2.10
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 583-50-6
• Erythrose
• D-(-)-Erythrose
• (2R,3R)-2,3,4-trihydroxybutanal
• 1758-51-6
• D-erythro-tetrose
• Erythrose, D-
• (+/-)-Erythrose
• (R*,R*)-2,3,4-Trihydroxybutanal
• UNII-X3EI0WE8Q4
• X3EI0WE8Q4
• UNII-756EZ12FT6
• Butanal, 2,3,4-trihydroxy-, (R*,R*)-
• Butanal, 2,3,4-trihydroxy-, (2R,3R)-rel-
• 756EZ12FT6
• EINECS 209-505-2
• DL-Erythrose
• Butanal, 2,3,4-trihydroxy-, (2R,3R)-
• d(-)-erythrose
• ERYTHROSE, DL-
• D-ERYTHROSE [MI]
• SCHEMBL42624
• CHEBI:27904
• DTXSID201017424
• DTXSID601318240
• MFCD00006970
• AKOS016011079
• LS-45386
• D-ERYTHROSE (CA. 70% IN WATER)
• Butanal,2,3,4-trihydroxy-, (2R,3R)-
• HY-116956
• CS-0066906
• T72661
• A831843
• Butanal, 2,3,4-trihydroxy-, (R-(R*,R*))-
• Q423225
• B1552B3E-262B-4CEF-A0A9-79C534BCEE4E
• 210230-59-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6975	69.75%
Caco-2	-	0.9144	91.44%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6907	69.07%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9572	95.72%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9659	96.59%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.9874	98.74%
CYP3A4 substrate	-	0.7557	75.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7995	79.95%
CYP3A4 inhibition	-	0.9033	90.33%
CYP2C9 inhibition	-	0.9522	95.22%
CYP2C19 inhibition	-	0.9493	94.93%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.8432	84.32%
CYP2C8 inhibition	-	0.9950	99.50%
CYP inhibitory promiscuity	-	0.9711	97.11%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7925	79.25%
Eye corrosion	-	0.9682	96.82%
Eye irritation	-	0.5322	53.22%
Skin irritation	-	0.6233	62.33%
Skin corrosion	-	0.9261	92.61%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7317	73.17%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9295	92.95%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5084	50.84%
Acute Oral Toxicity (c)	IV	0.5353	53.53%
Estrogen receptor binding	-	0.8965	89.65%
Androgen receptor binding	-	0.9077	90.77%
Thyroid receptor binding	-	0.7812	78.12%
Glucocorticoid receptor binding	-	0.7757	77.57%
Aromatase binding	-	0.8585	85.85%
PPAR gamma	-	0.8766	87.66%
Honey bee toxicity	-	0.9501	95.01%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.9800	98.00%
Fish aquatic toxicity	-	0.9607	96.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	91.32%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.73%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.18%	97.29%
CHEMBL2581	P07339	Cathepsin D	81.76%	98.95%

Plants that contains it

• Arabidopsis thaliana
• Solanum lycopersicum

Cross-Links

• PubChem: 94176
• NPASS: NPC283295
• LOTUS: LTS0269959
• wikiData: Q423225