(1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid

Details

• Internal ID: da315017-36cf-4c08-857a-0c679903b239
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: (1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid
• InChI: InChI=1S/C21H14O8/c1-2-7-3-12(23)15-9(14(7)21(28)29)6-11-17(19(15)26)20(27)16-10(18(11)25)4-8(22)5-13(16)24/h3-6,14,22,24,26H,2H2,1H3,(H,28,29)/t14-/m1/s1
• InChI Key: SGWZPKSIDOPHHL-CQSZACIVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₄O₈
• Molecular Weight: 394.30 g/mol
• Exact Mass: 394.06886740 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	-	0.6414	64.14%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8030	80.30%
OATP2B1 inhibitior	+	0.5723	57.23%
OATP1B1 inhibitior	+	0.8720	87.20%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.8801	88.01%
P-glycoprotein inhibitior	-	0.8245	82.45%
P-glycoprotein substrate	-	0.7166	71.66%
CYP3A4 substrate	+	0.5465	54.65%
CYP2C9 substrate	-	0.7453	74.53%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.7442	74.42%
CYP2C9 inhibition	+	0.8245	82.45%
CYP2C19 inhibition	-	0.6434	64.34%
CYP2D6 inhibition	-	0.8330	83.30%
CYP1A2 inhibition	-	0.6696	66.96%
CYP2C8 inhibition	+	0.4659	46.59%
CYP inhibitory promiscuity	+	0.8200	82.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8791	87.91%
Carcinogenicity (trinary)	Non-required	0.5426	54.26%
Eye corrosion	-	0.9956	99.56%
Eye irritation	-	0.5944	59.44%
Skin irritation	-	0.5796	57.96%
Skin corrosion	-	0.8914	89.14%
Ames mutagenesis	+	0.5946	59.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6239	62.39%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6603	66.03%
skin sensitisation	-	0.6021	60.21%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6381	63.81%
Acute Oral Toxicity (c)	II	0.4702	47.02%
Estrogen receptor binding	+	0.7866	78.66%
Androgen receptor binding	+	0.6769	67.69%
Thyroid receptor binding	-	0.7146	71.46%
Glucocorticoid receptor binding	+	0.6945	69.45%
Aromatase binding	-	0.5743	57.43%
PPAR gamma	+	0.8219	82.19%
Honey bee toxicity	-	0.9223	92.23%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.31%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.99%	96.38%
CHEMBL226	P30542	Adenosine A1 receptor	90.70%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.14%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.31%	99.17%
CHEMBL4208	P20618	Proteasome component C5	83.82%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.69%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.68%	91.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.99%	96.12%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.44%	95.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163024467
• LOTUS: LTS0240655
• wikiData: Q105252688