Streptoarylpyrazole A

Details

• Internal ID: d1c1d807-bf8a-4b15-aac7-68d49ed34214
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: methyl (E)-3-[3-methoxy-4-(3-methyl-4-oxido-2-oxopyrazin-4-ium-1-yl)phenyl]prop-2-enoate
• InChI: InChI=1S/C16H16N2O5/c1-11-16(20)17(8-9-18(11)21)13-6-4-12(10-14(13)22-2)5-7-15(19)23-3/h4-10H,1-3H3/b7-5+
• InChI Key: MNEQWQKADFEZFH-FNORWQNLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆N₂O₅
• Molecular Weight: 316.31 g/mol
• Exact Mass: 316.10592162 g/mol
• Topological Polar Surface Area (TPSA): 84.60 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7803	78.03%
Caco-2	+	0.8725	87.25%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6843	68.43%
OATP2B1 inhibitior	-	0.7205	72.05%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5778	57.78%
P-glycoprotein inhibitior	-	0.7223	72.23%
P-glycoprotein substrate	-	0.8435	84.35%
CYP3A4 substrate	+	0.5747	57.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	-	0.6301	63.01%
CYP2C9 inhibition	-	0.6991	69.91%
CYP2C19 inhibition	-	0.5546	55.46%
CYP2D6 inhibition	-	0.8876	88.76%
CYP1A2 inhibition	-	0.8649	86.49%
CYP2C8 inhibition	-	0.5791	57.91%
CYP inhibitory promiscuity	-	0.5493	54.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6726	67.26%
Carcinogenicity (trinary)	Non-required	0.3965	39.65%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.8922	89.22%
Skin irritation	-	0.8113	81.13%
Skin corrosion	-	0.9504	95.04%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.9064	90.64%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6072	60.72%
Acute Oral Toxicity (c)	III	0.6286	62.86%
Estrogen receptor binding	+	0.8987	89.87%
Androgen receptor binding	+	0.6938	69.38%
Thyroid receptor binding	+	0.6684	66.84%
Glucocorticoid receptor binding	+	0.7079	70.79%
Aromatase binding	+	0.6963	69.63%
PPAR gamma	-	0.5856	58.56%
Honey bee toxicity	-	0.9200	92.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9471	94.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.16%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	96.64%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.57%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.27%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.86%	96.00%
CHEMBL4208	P20618	Proteasome component C5	88.07%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.86%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.76%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.25%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.41%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.04%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.03%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156581575
• LOTUS: LTS0091326
• wikiData: Q105168318