N-(4-hydroxy-3-methoxybenzoyl)-glutamic acid

Details

• Internal ID: afb571e6-c456-4e51-9070-bb73499a20bc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives
• IUPAC Name: (2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]pentanedioic acid
• InChI: InChI=1S/C13H15NO7/c1-21-10-6-7(2-4-9(10)15)12(18)14-8(13(19)20)3-5-11(16)17/h2,4,6,8,15H,3,5H2,1H3,(H,14,18)(H,16,17)(H,19,20)/t8-/m0/s1
• InChI Key: NAZILJHSHDTNTQ-QMMMGPOBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₅NO₇
• Molecular Weight: 297.26 g/mol
• Exact Mass: 297.08485182 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6945	69.45%
Caco-2	-	0.7867	78.67%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8085	80.85%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9244	92.44%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9072	90.72%
BSEP inhibitior	-	0.9577	95.77%
P-glycoprotein inhibitior	-	0.9906	99.06%
P-glycoprotein substrate	-	0.7196	71.96%
CYP3A4 substrate	-	0.5379	53.79%
CYP2C9 substrate	-	0.6512	65.12%
CYP2D6 substrate	-	0.8088	80.88%
CYP3A4 inhibition	-	0.9445	94.45%
CYP2C9 inhibition	-	0.9005	90.05%
CYP2C19 inhibition	-	0.8513	85.13%
CYP2D6 inhibition	-	0.9581	95.81%
CYP1A2 inhibition	-	0.8656	86.56%
CYP2C8 inhibition	-	0.7390	73.90%
CYP inhibitory promiscuity	-	0.9581	95.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7811	78.11%
Carcinogenicity (trinary)	Non-required	0.7410	74.10%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9504	95.04%
Skin irritation	-	0.7910	79.10%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4822	48.22%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	-	0.5915	59.15%
skin sensitisation	-	0.9191	91.91%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7983	79.83%
Acute Oral Toxicity (c)	III	0.7610	76.10%
Estrogen receptor binding	-	0.6169	61.69%
Androgen receptor binding	-	0.7247	72.47%
Thyroid receptor binding	-	0.6422	64.22%
Glucocorticoid receptor binding	-	0.5840	58.40%
Aromatase binding	-	0.6294	62.94%
PPAR gamma	-	0.5234	52.34%
Honey bee toxicity	-	0.9450	94.50%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7515	75.15%
Fish aquatic toxicity	-	0.6374	63.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1255126	O15151	Protein Mdm4	98.68%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.93%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.51%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.80%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.33%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.88%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.83%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	87.64%	90.17%
CHEMBL4208	P20618	Proteasome component C5	86.47%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.28%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	86.10%	91.19%
CHEMBL2535	P11166	Glucose transporter	86.04%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	83.84%	93.31%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.19%	89.62%

Plants that contains it

• Anthoceros agrestis

Cross-Links

• PubChem: 101676244
• LOTUS: LTS0017283
• wikiData: Q105176659