2-Methyl-4-methoxyanthrachinon

Details

• Internal ID: 5849cb15-b641-41cf-a424-05e6fc04ef9b
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1-methoxy-3-methylanthracene-9,10-dione
• InChI: InChI=1S/C16H12O3/c1-9-7-12-14(13(8-9)19-2)16(18)11-6-4-3-5-10(11)15(12)17/h3-8H,1-2H3
• InChI Key: GFFXQCNUEYZFQH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₃
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.078644241 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7805	78.05%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8391	83.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9520	95.20%
OATP1B3 inhibitior	+	0.9883	98.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5737	57.37%
P-glycoprotein inhibitior	-	0.6912	69.12%
P-glycoprotein substrate	-	0.9601	96.01%
CYP3A4 substrate	-	0.5474	54.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7147	71.47%
CYP3A4 inhibition	-	0.8507	85.07%
CYP2C9 inhibition	-	0.5664	56.64%
CYP2C19 inhibition	-	0.6592	65.92%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	+	0.9878	98.78%
CYP2C8 inhibition	-	0.8273	82.73%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7829	78.29%
Carcinogenicity (trinary)	Non-required	0.5060	50.60%
Eye corrosion	-	0.9390	93.90%
Eye irritation	+	0.9259	92.59%
Skin irritation	-	0.6643	66.43%
Skin corrosion	-	0.9773	97.73%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4817	48.17%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.9006	90.06%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.8291	82.91%
Acute Oral Toxicity (c)	II	0.5023	50.23%
Estrogen receptor binding	+	0.8719	87.19%
Androgen receptor binding	+	0.7957	79.57%
Thyroid receptor binding	+	0.5169	51.69%
Glucocorticoid receptor binding	+	0.7013	70.13%
Aromatase binding	+	0.7488	74.88%
PPAR gamma	-	0.5303	53.03%
Honey bee toxicity	-	0.8004	80.04%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9714	97.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.45%	95.56%
CHEMBL2581	P07339	Cathepsin D	97.27%	98.95%
CHEMBL2535	P11166	Glucose transporter	91.05%	98.75%
CHEMBL1951	P21397	Monoamine oxidase A	88.65%	91.49%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.11%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.23%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	86.79%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.80%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.90%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.44%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.08%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.32%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	81.50%	94.73%
CHEMBL4444	P04070	Vitamin K-dependent protein C	80.37%	93.89%

Plants that contains it

• Selaginella tamariscina

Cross-Links

• PubChem: 13412788
• LOTUS: LTS0089453
• wikiData: Q105007515