3-[(5-Amino-2,3,4,6-tetrahydroxyhexanoyl)amino]-3-phenylpropanoic acid

Details

• Internal ID: e10b2f71-d572-4d4f-9f6f-36ea8b84524f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives
• IUPAC Name: 3-[(5-amino-2,3,4,6-tetrahydroxyhexanoyl)amino]-3-phenylpropanoic acid
• InChI: InChI=1S/C15H22N2O7/c16-9(7-18)12(21)13(22)14(23)15(24)17-10(6-11(19)20)8-4-2-1-3-5-8/h1-5,9-10,12-14,18,21-23H,6-7,16H2,(H,17,24)(H,19,20)
• InChI Key: GVOBXKQKXYPNTR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂N₂O₇
• Molecular Weight: 342.34 g/mol
• Exact Mass: 342.14270105 g/mol
• Topological Polar Surface Area (TPSA): 173.00 Ų
• XlogP: -5.10
• Atomic LogP (AlogP): -2.28
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5347	53.47%
Caco-2	-	0.9474	94.74%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5664	56.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9551	95.51%
OATP1B3 inhibitior	+	0.8896	88.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9050	90.50%
P-glycoprotein inhibitior	-	0.9487	94.87%
P-glycoprotein substrate	-	0.6939	69.39%
CYP3A4 substrate	-	0.5938	59.38%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.7433	74.33%
CYP3A4 inhibition	-	0.9182	91.82%
CYP2C9 inhibition	-	0.9036	90.36%
CYP2C19 inhibition	-	0.9252	92.52%
CYP2D6 inhibition	-	0.8771	87.71%
CYP1A2 inhibition	-	0.9354	93.54%
CYP2C8 inhibition	-	0.9253	92.53%
CYP inhibitory promiscuity	-	0.9771	97.71%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.7721	77.21%
Eye corrosion	-	0.9955	99.55%
Eye irritation	-	0.9888	98.88%
Skin irritation	-	0.8476	84.76%
Skin corrosion	-	0.9780	97.80%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7819	78.19%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.6238	62.38%
skin sensitisation	-	0.9242	92.42%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7771	77.71%
Acute Oral Toxicity (c)	III	0.6167	61.67%
Estrogen receptor binding	+	0.5325	53.25%
Androgen receptor binding	-	0.6283	62.83%
Thyroid receptor binding	-	0.6207	62.07%
Glucocorticoid receptor binding	-	0.4662	46.62%
Aromatase binding	-	0.5406	54.06%
PPAR gamma	-	0.5753	57.53%
Honey bee toxicity	-	0.9493	94.93%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.9029	90.29%

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	98.16%	83.82%
CHEMBL1255126	O15151	Protein Mdm4	94.82%	90.20%
CHEMBL2581	P07339	Cathepsin D	94.70%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.86%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.98%	94.62%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.37%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.69%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.01%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.11%	94.08%
CHEMBL5028	O14672	ADAM10	80.98%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 18465977
• LOTUS: LTS0134140
• wikiData: Q105107444