2-(Ethoxymethyl)-1,3,5-trihydroxyanthracene-9,10-dione

Details

• Internal ID: b3c92475-16fa-4dd2-82e9-cd9fcc0cae9f
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 2-(ethoxymethyl)-1,3,5-trihydroxyanthracene-9,10-dione
• InChI: InChI=1S/C17H14O6/c1-2-23-7-10-12(19)6-9-14(17(10)22)15(20)8-4-3-5-11(18)13(8)16(9)21/h3-6,18-19,22H,2,7H2,1H3
• InChI Key: LHINKCSFCHRRBG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.07903816 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	-	0.7510	75.10%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7939	79.39%
OATP2B1 inhibitior	-	0.5638	56.38%
OATP1B1 inhibitior	+	0.8600	86.00%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6346	63.46%
P-glycoprotein inhibitior	-	0.7848	78.48%
P-glycoprotein substrate	-	0.8658	86.58%
CYP3A4 substrate	+	0.5559	55.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8223	82.23%
CYP3A4 inhibition	-	0.9264	92.64%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5854	58.54%
CYP2D6 inhibition	-	0.8543	85.43%
CYP1A2 inhibition	+	0.7447	74.47%
CYP2C8 inhibition	+	0.4438	44.38%
CYP inhibitory promiscuity	-	0.5874	58.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8632	86.32%
Carcinogenicity (trinary)	Non-required	0.6428	64.28%
Eye corrosion	-	0.9909	99.09%
Eye irritation	+	0.9262	92.62%
Skin irritation	-	0.7643	76.43%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	+	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6655	66.55%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5022	50.22%
skin sensitisation	-	0.8127	81.27%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5625	56.25%
Acute Oral Toxicity (c)	III	0.7355	73.55%
Estrogen receptor binding	+	0.9087	90.87%
Androgen receptor binding	+	0.5230	52.30%
Thyroid receptor binding	-	0.5592	55.92%
Glucocorticoid receptor binding	+	0.9102	91.02%
Aromatase binding	+	0.6639	66.39%
PPAR gamma	+	0.8873	88.73%
Honey bee toxicity	-	0.9013	90.13%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6050	60.50%
Fish aquatic toxicity	+	0.9910	99.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.14%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	98.80%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.09%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.17%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.08%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.35%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.59%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.27%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.05%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.91%	94.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.50%	91.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.81%	96.38%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.88%	96.67%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.87%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.56%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	81.25%	95.93%

Plants that contains it

• Damnacanthus indicus

Cross-Links

• PubChem: 15138537
• LOTUS: LTS0025298
• wikiData: Q105151775