Purpuroine D

Details

• Internal ID: faeedb95-c9df-4eb2-8ac5-66315bc7a71b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids
• IUPAC Name: (2R)-4-(2,4-dibromo-6-iodophenoxy)-2-(trimethylazaniumyl)butanoate
• InChI: InChI=1S/C13H16Br2INO3/c1-17(2,3)11(13(18)19)4-5-20-12-9(15)6-8(14)7-10(12)16/h6-7,11H,4-5H2,1-3H3/t11-/m1/s1
• InChI Key: RVCDCTOZQNXIPD-LLVKDONJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆Br₂INO₃
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.85212 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• CHEMBL2204068
• BDBM50486144

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6969	69.69%
Caco-2	-	0.5518	55.18%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7320	73.20%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7180	71.80%
P-glycoprotein inhibitior	-	0.9385	93.85%
P-glycoprotein substrate	-	0.8276	82.76%
CYP3A4 substrate	-	0.5278	52.78%
CYP2C9 substrate	-	0.6052	60.52%
CYP2D6 substrate	-	0.8076	80.76%
CYP3A4 inhibition	-	0.9073	90.73%
CYP2C9 inhibition	-	0.8272	82.72%
CYP2C19 inhibition	-	0.7641	76.41%
CYP2D6 inhibition	-	0.7071	70.71%
CYP1A2 inhibition	+	0.6389	63.89%
CYP2C8 inhibition	-	0.6889	68.89%
CYP inhibitory promiscuity	-	0.7486	74.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6648	66.48%
Carcinogenicity (trinary)	Non-required	0.5788	57.88%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.8510	85.10%
Skin irritation	-	0.7781	77.81%
Skin corrosion	-	0.9217	92.17%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5953	59.53%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5825	58.25%
skin sensitisation	-	0.8229	82.29%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8252	82.52%
Acute Oral Toxicity (c)	III	0.5556	55.56%
Estrogen receptor binding	+	0.7510	75.10%
Androgen receptor binding	+	0.6527	65.27%
Thyroid receptor binding	+	0.5823	58.23%
Glucocorticoid receptor binding	-	0.5398	53.98%
Aromatase binding	-	0.6262	62.62%
PPAR gamma	+	0.5264	52.64%
Honey bee toxicity	-	0.9143	91.43%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.8977	89.77%

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	97.54%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.09%	99.17%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	93.36%	80.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.23%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.70%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.65%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.55%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.38%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.79%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.21%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.93%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.72%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.65%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71454035
• LOTUS: LTS0137420
• wikiData: Q105245956