Peniginseng A

Details

• Internal ID: 2b42deb9-330f-481c-a99e-7d73afe08dec
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: methyl 3-[(3,4-dihydroxybenzoyl)amino]propanoate
• InChI: InChI=1S/C11H13NO5/c1-17-10(15)4-5-12-11(16)7-2-3-8(13)9(14)6-7/h2-3,6,13-14H,4-5H2,1H3,(H,12,16)
• InChI Key: XZEGVGFUZLXOSR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₅
• Molecular Weight: 239.22 g/mol
• Exact Mass: 239.07937252 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8868	88.68%
Caco-2	-	0.5571	55.71%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8289	82.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9302	93.02%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9722	97.22%
P-glycoprotein inhibitior	-	0.9830	98.30%
P-glycoprotein substrate	-	0.6649	66.49%
CYP3A4 substrate	-	0.6171	61.71%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8158	81.58%
CYP3A4 inhibition	-	0.9225	92.25%
CYP2C9 inhibition	-	0.8172	81.72%
CYP2C19 inhibition	-	0.8832	88.32%
CYP2D6 inhibition	-	0.9013	90.13%
CYP1A2 inhibition	-	0.8072	80.72%
CYP2C8 inhibition	-	0.6932	69.32%
CYP inhibitory promiscuity	-	0.9786	97.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7383	73.83%
Eye corrosion	-	0.9903	99.03%
Eye irritation	+	0.6163	61.63%
Skin irritation	-	0.7425	74.25%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8284	82.84%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.6599	65.99%
skin sensitisation	-	0.8882	88.82%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7276	72.76%
Acute Oral Toxicity (c)	III	0.7292	72.92%
Estrogen receptor binding	+	0.6108	61.08%
Androgen receptor binding	-	0.6299	62.99%
Thyroid receptor binding	-	0.6118	61.18%
Glucocorticoid receptor binding	+	0.5953	59.53%
Aromatase binding	+	0.5556	55.56%
PPAR gamma	-	0.5754	57.54%
Honey bee toxicity	-	0.9450	94.50%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.6516	65.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.06%	91.11%
CHEMBL4208	P20618	Proteasome component C5	94.23%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.11%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.37%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.48%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	84.10%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.43%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.45%	90.71%
CHEMBL2535	P11166	Glucose transporter	82.33%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.69%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.40%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.28%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101914828
• LOTUS: LTS0192904
• wikiData: Q75062897