L-Nicotianine

Details

• Internal ID: 160511cd-37c1-4941-8977-ca37607ddfc1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 1-(3-amino-3-carboxypropyl)pyridin-1-ium-3-carboxylate
• InChI: InChI=1S/C10H12N2O4/c11-8(10(15)16)3-5-12-4-1-2-7(6-12)9(13)14/h1-2,4,6,8H,3,5,11H2,(H-,13,14,15,16)
• InChI Key: ZPRKDLMMZXBFPH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O₄
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.07970687 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -1.86
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• SCHEMBL30253845
• CHEBI:173642
• 1-(3-amino-3-carboxypropyl)pyridin-1-ium-3-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8847	88.47%
Caco-2	+	0.6466	64.66%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Mitochondria	0.5900	59.00%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9545	95.45%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8134	81.34%
BSEP inhibitior	-	0.9061	90.61%
P-glycoprotein inhibitior	-	0.9848	98.48%
P-glycoprotein substrate	-	0.8747	87.47%
CYP3A4 substrate	-	0.6606	66.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.9498	94.98%
CYP2C9 inhibition	-	0.9442	94.42%
CYP2C19 inhibition	-	0.9558	95.58%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.9378	93.78%
CYP2C8 inhibition	-	0.8978	89.78%
CYP inhibitory promiscuity	-	0.9969	99.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6728	67.28%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9053	90.53%
Skin irritation	-	0.7187	71.87%
Skin corrosion	-	0.9128	91.28%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9141	91.41%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8966	89.66%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7657	76.57%
Acute Oral Toxicity (c)	III	0.5522	55.22%
Estrogen receptor binding	-	0.8306	83.06%
Androgen receptor binding	-	0.6481	64.81%
Thyroid receptor binding	-	0.7934	79.34%
Glucocorticoid receptor binding	-	0.5213	52.13%
Aromatase binding	-	0.7325	73.25%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9405	94.05%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8343	83.43%

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	96.98%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.10%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.69%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.83%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.27%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.28%	93.56%
CHEMBL1255126	O15151	Protein Mdm4	80.11%	90.20%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 12313328
• LOTUS: LTS0054661
• wikiData: Q105381145