4-Amino-2-hydroxybutane-1,2,4-tricarboxylic acid

Details

• Internal ID: 2f0df58a-b7bf-4d60-a724-ea05b29be110
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 4-amino-2-hydroxybutane-1,2,4-tricarboxylic acid
• InChI: InChI=1S/C7H11NO7/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h3,15H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)
• InChI Key: BJJRSWKONYBDFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁NO₇
• Molecular Weight: 221.16 g/mol
• Exact Mass: 221.05355169 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -4.70
• Atomic LogP (AlogP): -1.92
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5453	54.53%
Caco-2	-	0.9723	97.23%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4022	40.22%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9490	94.90%
OATP1B3 inhibitior	+	0.8896	88.96%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9605	96.05%
P-glycoprotein inhibitior	-	0.9894	98.94%
P-glycoprotein substrate	-	0.9698	96.98%
CYP3A4 substrate	-	0.7189	71.89%
CYP2C9 substrate	+	0.5939	59.39%
CYP2D6 substrate	-	0.7914	79.14%
CYP3A4 inhibition	-	0.9173	91.73%
CYP2C9 inhibition	-	0.9312	93.12%
CYP2C19 inhibition	-	0.9199	91.99%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.8813	88.13%
CYP2C8 inhibition	-	0.9735	97.35%
CYP inhibitory promiscuity	-	0.9902	99.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.6766	67.66%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.7100	71.00%
Skin irritation	-	0.7942	79.42%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8087	80.87%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.9152	91.52%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8671	86.71%
Acute Oral Toxicity (c)	III	0.5924	59.24%
Estrogen receptor binding	-	0.8680	86.80%
Androgen receptor binding	-	0.7870	78.70%
Thyroid receptor binding	-	0.7223	72.23%
Glucocorticoid receptor binding	-	0.5590	55.90%
Aromatase binding	-	0.7848	78.48%
PPAR gamma	-	0.6199	61.99%
Honey bee toxicity	-	0.9237	92.37%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.9103	91.03%
Fish aquatic toxicity	-	0.9554	95.54%

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	98.24%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.70%	92.29%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.40%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.16%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.66%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	80.75%	90.20%

Plants that contains it

• Caylusea abyssinica

Cross-Links

• PubChem: 101417587
• LOTUS: LTS0116887
• wikiData: Q104937132