CID 58663891

Details

• Internal ID: 97748423-7c37-4e37-8058-1b9708307ee4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives
• IUPAC Name: 2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate
• InChI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)
• InChI Key: WTDRDQBEARUVNC-UHFFFAOYSA-N
• Popularity: 55 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁NO₄
• Molecular Weight: 197.19 g/mol
• Exact Mass: 197.06880783 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -2.00
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8414	84.14%
Caco-2	-	0.9372	93.72%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4454	44.54%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.9575	95.75%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9162	91.62%
P-glycoprotein inhibitior	-	0.9946	99.46%
P-glycoprotein substrate	-	0.9589	95.89%
CYP3A4 substrate	-	0.6900	69.00%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8148	81.48%
CYP3A4 inhibition	-	0.9571	95.71%
CYP2C9 inhibition	-	0.9629	96.29%
CYP2C19 inhibition	-	0.9428	94.28%
CYP2D6 inhibition	-	0.8792	87.92%
CYP1A2 inhibition	-	0.9205	92.05%
CYP2C8 inhibition	-	0.8907	89.07%
CYP inhibitory promiscuity	-	0.9559	95.59%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.7814	78.14%
Eye corrosion	-	0.9920	99.20%
Eye irritation	+	0.7199	71.99%
Skin irritation	-	0.5988	59.88%
Skin corrosion	-	0.9038	90.38%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8122	81.22%
Micronuclear	+	0.7559	75.59%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.5495	54.95%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7837	78.37%
Acute Oral Toxicity (c)	III	0.7182	71.82%
Estrogen receptor binding	-	0.9124	91.24%
Androgen receptor binding	+	0.6384	63.84%
Thyroid receptor binding	-	0.7859	78.59%
Glucocorticoid receptor binding	-	0.7387	73.87%
Aromatase binding	-	0.9480	94.80%
PPAR gamma	-	0.6168	61.68%
Honey bee toxicity	-	0.8763	87.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7018	70.18%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	14125.4 nM	Potency	via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	17782.8 nM	Potency	via CMAUP
CHEMBL3687	P18054	Arachidonate 12-lipoxygenase	39810.7 nM	Potency	via CMAUP
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	3981.1 nM	Potency	via CMAUP
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	2511.9 nM	Potency	via CMAUP
CHEMBL1293237	P54132	Bloom syndrome protein	8912.5 nM	Potency	via CMAUP
CHEMBL3468	P55210	Caspase-7	15848.9 nM	Potency	via CMAUP
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	158.5 nM	Potency	via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	12589.3 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	12589.3 nM	Potency	via CMAUP
CHEMBL4040	P28482	MAP kinase ERK2	25118.9 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	25118.9 nM; 11220.2 nM; 17782.8 nM	Potency; Potency; Potency	via CMAUP; via CMAUP; via CMAUP
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	125.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.71%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.77%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.65%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.99%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.24%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.00%	99.15%
CHEMBL2535	P11166	Glucose transporter	82.54%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.83%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.69%	90.24%

Plants that contains it

• Portulaca oleracea

Cross-Links

• PubChem: 58663891
• NPASS: NPC16031
• ChEMBL: CHEMBL351042