7-Acetyl-1,3,6-trihydroxyanthracene-9,10-dione

Details

• Internal ID: 2f2e28af-2847-486e-adbd-22245d0fbb7e
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 7-acetyl-1,3,6-trihydroxyanthracene-9,10-dione
• InChI: InChI=1S/C16H10O6/c1-6(17)8-4-9-10(5-12(8)19)15(21)11-2-7(18)3-13(20)14(11)16(9)22/h2-5,18-20H,1H3
• InChI Key: BMJUYDDAOCQBCY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀O₆
• Molecular Weight: 298.25 g/mol
• Exact Mass: 298.04773803 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• SCHEMBL28188374
• CHEBI:220534
• 7-acetyl-1,3,6-trihydroxyanthraquinone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.6798	67.98%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8166	81.66%
OATP2B1 inhibitior	-	0.6860	68.60%
OATP1B1 inhibitior	+	0.9358	93.58%
OATP1B3 inhibitior	+	0.9049	90.49%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8440	84.40%
P-glycoprotein inhibitior	-	0.9521	95.21%
P-glycoprotein substrate	-	0.9291	92.91%
CYP3A4 substrate	-	0.5763	57.63%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8347	83.47%
CYP3A4 inhibition	-	0.6739	67.39%
CYP2C9 inhibition	+	0.8938	89.38%
CYP2C19 inhibition	-	0.5883	58.83%
CYP2D6 inhibition	-	0.7409	74.09%
CYP1A2 inhibition	+	0.8733	87.33%
CYP2C8 inhibition	-	0.8353	83.53%
CYP inhibitory promiscuity	-	0.5562	55.62%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8296	82.96%
Carcinogenicity (trinary)	Non-required	0.6415	64.15%
Eye corrosion	-	0.9917	99.17%
Eye irritation	+	0.8919	89.19%
Skin irritation	+	0.6874	68.74%
Skin corrosion	-	0.7678	76.78%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7986	79.86%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6732	67.32%
skin sensitisation	-	0.7400	74.00%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7148	71.48%
Acute Oral Toxicity (c)	III	0.6504	65.04%
Estrogen receptor binding	+	0.7909	79.09%
Androgen receptor binding	+	0.5988	59.88%
Thyroid receptor binding	-	0.7150	71.50%
Glucocorticoid receptor binding	+	0.8177	81.77%
Aromatase binding	-	0.5920	59.20%
PPAR gamma	+	0.5244	52.44%
Honey bee toxicity	-	0.9195	91.95%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9854	98.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.45%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.04%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.52%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.76%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.32%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.77%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.35%	96.12%
CHEMBL1951	P21397	Monoamine oxidase A	87.25%	91.49%
CHEMBL4208	P20618	Proteasome component C5	86.58%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.30%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	82.50%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.77%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	81.75%	91.19%
CHEMBL2535	P11166	Glucose transporter	80.71%	98.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.67%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129645723
• LOTUS: LTS0011851
• wikiData: Q103816859