Purpuroine G

Details

• Internal ID: 666f6899-97a1-49f1-a707-9164b9f826f0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives
• IUPAC Name: (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(trimethylazaniumyl)propanoate
• SMILES (Canonical): C[N+](C)(C)C(CC1=CC(=C(C(=C1)I)O)I)C(=O)[O-]
• SMILES (Isomeric): C[N+](C)(C)[C@H](CC1=CC(=C(C(=C1)I)O)I)C(=O)[O-]
• InChI: InChI=1S/C12H15I2NO3/c1-15(2,3)10(12(17)18)6-7-4-8(13)11(16)9(14)5-7/h4-5,10H,6H2,1-3H3,(H-,16,17,18)/t10-/m1/s1
• InChI Key: UNHBUPMPUJBNCA-SNVBAGLBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅I₂NO₃
• Molecular Weight: 475.06 g/mol
• Exact Mass: 474.91414 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL2204071
• BDBM50486136

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6865	68.65%
Caco-2	+	0.6744	67.44%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7305	73.05%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.7969	79.69%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7996	79.96%
P-glycoprotein inhibitior	-	0.9634	96.34%
P-glycoprotein substrate	-	0.9153	91.53%
CYP3A4 substrate	-	0.6351	63.51%
CYP2C9 substrate	+	0.5746	57.46%
CYP2D6 substrate	-	0.8175	81.75%
CYP3A4 inhibition	-	0.9651	96.51%
CYP2C9 inhibition	-	0.8629	86.29%
CYP2C19 inhibition	-	0.8352	83.52%
CYP2D6 inhibition	-	0.8242	82.42%
CYP1A2 inhibition	-	0.6440	64.40%
CYP2C8 inhibition	-	0.7115	71.15%
CYP inhibitory promiscuity	-	0.8938	89.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6371	63.71%
Carcinogenicity (trinary)	Non-required	0.6577	65.77%
Eye corrosion	-	0.9797	97.97%
Eye irritation	+	0.8890	88.90%
Skin irritation	-	0.7244	72.44%
Skin corrosion	-	0.9050	90.50%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6809	68.09%
Micronuclear	-	0.5032	50.32%
Hepatotoxicity	-	0.6856	68.56%
skin sensitisation	-	0.8298	82.98%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7315	73.15%
Acute Oral Toxicity (c)	III	0.5139	51.39%
Estrogen receptor binding	+	0.5396	53.96%
Androgen receptor binding	+	0.6461	64.61%
Thyroid receptor binding	+	0.5145	51.45%
Glucocorticoid receptor binding	-	0.5810	58.10%
Aromatase binding	-	0.6058	60.58%
PPAR gamma	-	0.5068	50.68%
Honey bee toxicity	-	0.9622	96.22%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9472	94.72%

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	95.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.12%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.77%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.11%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.54%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.17%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.64%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71462929
• LOTUS: LTS0002305
• wikiData: Q105275972