(+-)-3-Phenyllactic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	21060911-b3c5-45d1-896c-93693b3a6fe9
Taxonomy	Phenylpropanoids and polyketides > Phenylpropanoic acids
IUPAC Name	2-hydroxy-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
InChI Key	VOXXWSYKYCBWHO-UHFFFAOYSA-N
Popularity	461 references in papers

Physical and Chemical Properties

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Molecular Formula	C₉H₁₀O₃
Molecular Weight	166.17 g/mol
Exact Mass	166.062994177 g/mol
Topological Polar Surface Area (TPSA)	57.50 Å²
XlogP	1.10
Atomic LogP (AlogP)	0.67
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	3

Synonyms

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828-01-3

3-Phenyllactic acid

2-Hydroxy-3-phenylpropanoic acid

DL-beta-Phenyllactic acid

2-Hydroxy-3-phenylpropionic acid

2-hydroxy-3-phenyl-propionic acid

156-05-8

DL-Phenyllactic acid

beta-Phenyllactic acid

Ba 2653

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9670	96.70%
Caco-2	+	0.7453	74.53%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8515	85.15%
OATP2B1 inhibitior	-	0.8669	86.69%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9117	91.17%
P-glycoprotein inhibitior	-	0.9927	99.27%
P-glycoprotein substrate	-	0.9815	98.15%
CYP3A4 substrate	-	0.7699	76.99%
CYP2C9 substrate	+	0.6075	60.75%
CYP2D6 substrate	-	0.8024	80.24%
CYP3A4 inhibition	-	0.9745	97.45%
CYP2C9 inhibition	-	0.9712	97.12%
CYP2C19 inhibition	-	0.9797	97.97%
CYP2D6 inhibition	-	0.9712	97.12%
CYP1A2 inhibition	-	0.9482	94.82%
CYP2C8 inhibition	-	0.9754	97.54%
CYP inhibitory promiscuity	-	0.9821	98.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7438	74.38%
Carcinogenicity (trinary)	Non-required	0.7145	71.45%
Eye corrosion	-	0.7727	77.27%
Eye irritation	+	0.9467	94.67%
Skin irritation	+	0.8626	86.26%
Skin corrosion	+	0.5377	53.77%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8099	80.99%
Micronuclear	-	0.6117	61.17%
Hepatotoxicity	-	0.5597	55.97%
skin sensitisation	+	0.7979	79.79%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7650	76.50%
Acute Oral Toxicity (c)	III	0.7618	76.18%
Estrogen receptor binding	-	0.9363	93.63%
Androgen receptor binding	-	0.7220	72.20%
Thyroid receptor binding	-	0.8713	87.13%
Glucocorticoid receptor binding	-	0.7678	76.78%
Aromatase binding	-	0.8191	81.91%
PPAR gamma	-	0.5560	55.60%
Honey bee toxicity	-	0.9617	96.17%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.4434	44.34%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.98%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.80%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.56%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.61%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.57%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.34%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	83.36%	90.20%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.50%	93.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.37%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.18%	94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.