Protetrone

Details

• Internal ID: b3e43904-1806-4f71-9c2c-8735b3d778a4
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 2-[3-(3-amino-3-oxopropanoyl)-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]acetic acid
• InChI: InChI=1S/C19H13NO8/c20-12(23)6-11(22)14-7(5-13(24)25)4-9-16(18(14)27)19(28)15-8(17(9)26)2-1-3-10(15)21/h1-4,21,27H,5-6H2,(H2,20,23)(H,24,25)
• InChI Key: PIXFQUMLCLXSMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₃NO₈
• Molecular Weight: 383.30 g/mol
• Exact Mass: 383.06411637 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.56
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• SCHEMBL16433188

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9757	97.57%
Caco-2	-	0.8030	80.30%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6587	65.87%
OATP2B1 inhibitior	-	0.5675	56.75%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8691	86.91%
P-glycoprotein inhibitior	-	0.9002	90.02%
P-glycoprotein substrate	-	0.5813	58.13%
CYP3A4 substrate	-	0.5068	50.68%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.7681	76.81%
CYP2C9 inhibition	-	0.8823	88.23%
CYP2C19 inhibition	-	0.9156	91.56%
CYP2D6 inhibition	-	0.8934	89.34%
CYP1A2 inhibition	-	0.6705	67.05%
CYP2C8 inhibition	+	0.4540	45.40%
CYP inhibitory promiscuity	-	0.8905	89.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8811	88.11%
Carcinogenicity (trinary)	Non-required	0.5454	54.54%
Eye corrosion	-	0.9962	99.62%
Eye irritation	-	0.6391	63.91%
Skin irritation	-	0.8191	81.91%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6147	61.47%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.7552	75.52%
skin sensitisation	-	0.9203	92.03%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6422	64.22%
Acute Oral Toxicity (c)	III	0.7102	71.02%
Estrogen receptor binding	+	0.7615	76.15%
Androgen receptor binding	-	0.5075	50.75%
Thyroid receptor binding	-	0.7706	77.06%
Glucocorticoid receptor binding	+	0.7722	77.22%
Aromatase binding	-	0.6353	63.53%
PPAR gamma	+	0.8244	82.44%
Honey bee toxicity	-	0.9300	93.00%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.8893	88.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.75%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	88.31%	90.20%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	87.21%	88.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.72%	86.33%
CHEMBL2535	P11166	Glucose transporter	86.42%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	86.32%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.62%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.17%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.65%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.57%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.90%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.08%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.02%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.73%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.23%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12314612
• LOTUS: LTS0093290
• wikiData: Q105209775