Antibiotic R2

Details

• Internal ID: 2fdb8d44-0afe-4c8f-ada2-b6db262bd7fc
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: 10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
• InChI: InChI=1S/C26H20O9/c1-3-9-4-5-10-17(19(9)27)21(29)13-7-12-16(25(33)18(13)20(10)28)15-11(22(30)23(12)31)6-8(2)14(24(15)32)26(34)35/h4-7,22-23,27,30-33H,3H2,1-2H3,(H,34,35)
• InChI Key: GATBAPGKSGYXAR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₀O₉
• Molecular Weight: 476.40 g/mol
• Exact Mass: 476.11073221 g/mol
• Topological Polar Surface Area (TPSA): 173.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9347	93.47%
Caco-2	-	0.8553	85.53%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7383	73.83%
OATP2B1 inhibitior	+	0.5794	57.94%
OATP1B1 inhibitior	+	0.8934	89.34%
OATP1B3 inhibitior	+	0.8874	88.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5939	59.39%
P-glycoprotein inhibitior	-	0.7374	73.74%
P-glycoprotein substrate	-	0.6849	68.49%
CYP3A4 substrate	+	0.5249	52.49%
CYP2C9 substrate	-	0.8095	80.95%
CYP2D6 substrate	-	0.8620	86.20%
CYP3A4 inhibition	-	0.9282	92.82%
CYP2C9 inhibition	-	0.8737	87.37%
CYP2C19 inhibition	-	0.9402	94.02%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.7723	77.23%
CYP2C8 inhibition	+	0.6239	62.39%
CYP inhibitory promiscuity	-	0.8920	89.20%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8875	88.75%
Carcinogenicity (trinary)	Non-required	0.6558	65.58%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.8126	81.26%
Skin irritation	-	0.6344	63.44%
Skin corrosion	-	0.8599	85.99%
Ames mutagenesis	+	0.6130	61.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.3702	37.02%
Micronuclear	+	0.6959	69.59%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.6968	69.68%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7602	76.02%
Acute Oral Toxicity (c)	III	0.5533	55.33%
Estrogen receptor binding	+	0.7924	79.24%
Androgen receptor binding	-	0.5128	51.28%
Thyroid receptor binding	-	0.5997	59.97%
Glucocorticoid receptor binding	+	0.5987	59.87%
Aromatase binding	-	0.5938	59.38%
PPAR gamma	+	0.6562	65.62%
Honey bee toxicity	-	0.9351	93.51%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.64%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.92%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.08%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.05%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.03%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.98%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.83%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.98%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.66%	94.73%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.72%	95.71%
CHEMBL260	Q16539	MAP kinase p38 alpha	83.31%	97.78%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.69%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.09%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.00%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 50925548
• LOTUS: LTS0091891
• wikiData: Q77479225