Purpuroine F

Details

• Internal ID: e33d64eb-7715-4f33-8c00-bce18971c0ed
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
• IUPAC Name: (2R)-3-(3,5-diiodo-4-methoxyphenyl)-2-(trimethylazaniumyl)propanoate
• InChI: InChI=1S/C13H17I2NO3/c1-16(2,3)11(13(17)18)7-8-5-9(14)12(19-4)10(15)6-8/h5-6,11H,7H2,1-4H3/t11-/m1/s1
• InChI Key: KUAOAGSKKMAQQJ-LLVKDONJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇I₂NO₃
• Molecular Weight: 489.09 g/mol
• Exact Mass: 488.92979 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• CHEMBL2204070
• BDBM50486139

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5829	58.29%
Caco-2	+	0.8538	85.38%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6427	64.27%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6607	66.07%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.9064	90.64%
CYP3A4 substrate	-	0.6296	62.96%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8039	80.39%
CYP3A4 inhibition	-	0.9545	95.45%
CYP2C9 inhibition	-	0.8492	84.92%
CYP2C19 inhibition	-	0.7204	72.04%
CYP2D6 inhibition	-	0.8202	82.02%
CYP1A2 inhibition	-	0.5109	51.09%
CYP2C8 inhibition	-	0.6363	63.63%
CYP inhibitory promiscuity	-	0.7149	71.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6388	63.88%
Carcinogenicity (trinary)	Non-required	0.6015	60.15%
Eye corrosion	-	0.9799	97.99%
Eye irritation	+	0.6505	65.05%
Skin irritation	-	0.7748	77.48%
Skin corrosion	-	0.9201	92.01%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4251	42.51%
Micronuclear	-	0.5332	53.32%
Hepatotoxicity	-	0.6752	67.52%
skin sensitisation	-	0.8547	85.47%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6889	68.89%
Acute Oral Toxicity (c)	II	0.4294	42.94%
Estrogen receptor binding	-	0.6123	61.23%
Androgen receptor binding	-	0.5813	58.13%
Thyroid receptor binding	+	0.5560	55.60%
Glucocorticoid receptor binding	-	0.8155	81.55%
Aromatase binding	-	0.5658	56.58%
PPAR gamma	+	0.5298	52.98%
Honey bee toxicity	-	0.9494	94.94%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9662	96.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.84%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.74%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.45%	91.11%
CHEMBL2535	P11166	Glucose transporter	85.19%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.72%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.57%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.05%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.91%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	80.61%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71461186
• LOTUS: LTS0201355
• wikiData: Q105146037