O-Oxalylhomoserine

Details

• Internal ID: 409a7e70-a9b7-4445-925c-ec4e8b12bf14
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2S)-2-amino-4-oxalooxybutanoic acid
• InChI: InChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1
• InChI Key: VKKDEHWBBKSWQQ-VKHMYHEASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₉NO₆
• Molecular Weight: 191.14 g/mol
• Exact Mass: 191.04298701 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -1.58
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• O-Oxalyl-L-homoserine
• C08294
• 4096-48-4
• O-Oxalohomoserine
• SCHEMBL1512959
• DTXSID90961338
• (2S)-2-amino-4-oxalooxy-butanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6141	61.41%
Caco-2	-	0.9619	96.19%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5967	59.67%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9698	96.98%
OATP1B3 inhibitior	+	0.9020	90.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9551	95.51%
P-glycoprotein inhibitior	-	0.9880	98.80%
P-glycoprotein substrate	-	0.9592	95.92%
CYP3A4 substrate	-	0.6908	69.08%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	-	0.8013	80.13%
CYP3A4 inhibition	-	0.9034	90.34%
CYP2C9 inhibition	-	0.9007	90.07%
CYP2C19 inhibition	-	0.9271	92.71%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.7840	78.40%
CYP2C8 inhibition	-	0.9645	96.45%
CYP inhibitory promiscuity	-	0.9907	99.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6852	68.52%
Eye corrosion	-	0.9628	96.28%
Eye irritation	-	0.8360	83.60%
Skin irritation	-	0.8853	88.53%
Skin corrosion	+	0.5141	51.41%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7054	70.54%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9374	93.74%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7067	70.67%
Acute Oral Toxicity (c)	IV	0.5232	52.32%
Estrogen receptor binding	-	0.8190	81.90%
Androgen receptor binding	-	0.7651	76.51%
Thyroid receptor binding	-	0.7770	77.70%
Glucocorticoid receptor binding	-	0.8315	83.15%
Aromatase binding	-	0.9230	92.30%
PPAR gamma	-	0.8323	83.23%
Honey bee toxicity	-	0.9415	94.15%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.9236	92.36%

Targets

Proven Targets:

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	95.41%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.42%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	88.87%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.92%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.24%	92.29%
CHEMBL226	P30542	Adenosine A1 receptor	85.21%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.69%	91.11%

Plants that contains it

• Lathyrus latifolius

Cross-Links

• PubChem: 46173773
• LOTUS: LTS0115454
• wikiData: Q82942728