CID 88074794

Details

• Internal ID: 555b4f33-fb00-4d11-be4b-7a5cf51b2956
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
• InChI: InChI=1S/2C9H17NO5/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t2*7-/m00/s1
• InChI Key: DQHJFNVFPKDQPK-VGMFFHCQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄N₂O₁₀
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.22134529 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.09
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6972	69.72%
Caco-2	-	0.6349	63.49%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7481	74.81%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9429	94.29%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9383	93.83%
P-glycoprotein inhibitior	-	0.8782	87.82%
P-glycoprotein substrate	-	0.7187	71.87%
CYP3A4 substrate	-	0.6159	61.59%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8670	86.70%
CYP3A4 inhibition	-	0.8775	87.75%
CYP2C9 inhibition	-	0.9236	92.36%
CYP2C19 inhibition	-	0.8739	87.39%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.9191	91.91%
CYP2C8 inhibition	-	0.9633	96.33%
CYP inhibitory promiscuity	-	0.9266	92.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8511	85.11%
Carcinogenicity (trinary)	Non-required	0.6785	67.85%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.5214	52.14%
Skin irritation	-	0.8440	84.40%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6979	69.79%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.8734	87.34%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6327	63.27%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8573	85.73%
Acute Oral Toxicity (c)	III	0.5358	53.58%
Estrogen receptor binding	-	0.5742	57.42%
Androgen receptor binding	-	0.5429	54.29%
Thyroid receptor binding	+	0.5184	51.84%
Glucocorticoid receptor binding	+	0.5877	58.77%
Aromatase binding	-	0.5437	54.37%
PPAR gamma	-	0.7374	73.74%
Honey bee toxicity	-	0.9640	96.40%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.9281	92.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.39%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.94%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.05%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.64%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.30%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.45%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.38%	89.34%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.82%	92.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.98%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.83%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.66%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 88074794
• LOTUS: LTS0013066
• wikiData: Q105104255