(E,2R)-2-aminohept-3-enedioic acid

Details

• Internal ID: 6b436bb7-6f5a-4338-a30a-e2b3a818642f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids
• IUPAC Name: (E,2R)-2-aminohept-3-enedioic acid
• SMILES (Canonical): C(CC(=O)O)C=CC(C(=O)O)N
• SMILES (Isomeric): C(CC(=O)O)/C=C/[C@H](C(=O)O)N
• InChI: InChI=1S/C7H11NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3,5H,2,4,8H2,(H,9,10)(H,11,12)/b3-1+/t5-/m1/s1
• InChI Key: RSELGJIRXXSQRO-FVWLGPHQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁NO₄
• Molecular Weight: 173.17 g/mol
• Exact Mass: 173.06880783 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -0.18
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7134	71.34%
Caco-2	-	0.8949	89.49%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5076	50.76%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9036	90.36%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9634	96.34%
P-glycoprotein inhibitior	-	0.9826	98.26%
P-glycoprotein substrate	-	0.9850	98.50%
CYP3A4 substrate	-	0.7494	74.94%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7792	77.92%
CYP3A4 inhibition	-	0.8739	87.39%
CYP2C9 inhibition	-	0.9568	95.68%
CYP2C19 inhibition	-	0.9603	96.03%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.8931	89.31%
CYP2C8 inhibition	-	0.9734	97.34%
CYP inhibitory promiscuity	-	0.9946	99.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6443	64.43%
Eye corrosion	-	0.9856	98.56%
Eye irritation	+	0.7116	71.16%
Skin irritation	-	0.8503	85.03%
Skin corrosion	+	0.8641	86.41%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9050	90.50%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5321	53.21%
skin sensitisation	-	0.9347	93.47%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8415	84.15%
Acute Oral Toxicity (c)	IV	0.4869	48.69%
Estrogen receptor binding	-	0.9292	92.92%
Androgen receptor binding	-	0.8988	89.88%
Thyroid receptor binding	-	0.9188	91.88%
Glucocorticoid receptor binding	-	0.8381	83.81%
Aromatase binding	-	0.9235	92.35%
PPAR gamma	-	0.7179	71.79%
Honey bee toxicity	-	0.9335	93.35%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.7572	75.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	92.88%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.22%	96.09%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	88.53%	92.26%
CHEMBL4040	P28482	MAP kinase ERK2	88.43%	83.82%
CHEMBL1255126	O15151	Protein Mdm4	84.55%	90.20%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.35%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.22%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.99%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.81%	91.19%
CHEMBL2581	P07339	Cathepsin D	80.79%	98.95%

Plants that contains it

• Asplenium wilfordii

Cross-Links

• PubChem: 162936578
• LOTUS: LTS0210151
• wikiData: Q105244591