9,10-Dimethoxy-2-methylanthracene-1,4-dione

Details

• Internal ID: deed36c2-1f60-4045-8593-32341e904cb7
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 9,10-dimethoxy-2-methylanthracene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C2=C(C3=CC=CC=C3C(=C2C1=O)OC)OC
• SMILES (Isomeric): CC1=CC(=O)C2=C(C3=CC=CC=C3C(=C2C1=O)OC)OC
• InChI: InChI=1S/C17H14O4/c1-9-8-12(18)13-14(15(9)19)17(21-3)11-7-5-4-6-10(11)16(13)20-2/h4-8H,1-3H3
• InChI Key: CGKURDDUNHIEID-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₄
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

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	+	0.7321	73.21%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7889	78.89%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9427	94.27%
OATP1B3 inhibitior	+	0.9772	97.72%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7509	75.09%
P-glycoprotein inhibitior	-	0.7168	71.68%
P-glycoprotein substrate	-	0.9657	96.57%
CYP3A4 substrate	+	0.5290	52.90%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8402	84.02%
CYP3A4 inhibition	+	0.6204	62.04%
CYP2C9 inhibition	-	0.6783	67.83%
CYP2C19 inhibition	+	0.5340	53.40%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	+	0.9517	95.17%
CYP2C8 inhibition	-	0.8368	83.68%
CYP inhibitory promiscuity	+	0.8790	87.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8352	83.52%
Carcinogenicity (trinary)	Non-required	0.5751	57.51%
Eye corrosion	-	0.9922	99.22%
Eye irritation	+	0.7547	75.47%
Skin irritation	-	0.7907	79.07%
Skin corrosion	-	0.9859	98.59%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5108	51.08%
Micronuclear	+	0.7159	71.59%
Hepatotoxicity	+	0.6073	60.73%
skin sensitisation	-	0.8221	82.21%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4792	47.92%
Acute Oral Toxicity (c)	II	0.5657	56.57%
Estrogen receptor binding	+	0.8573	85.73%
Androgen receptor binding	+	0.7297	72.97%
Thyroid receptor binding	-	0.5369	53.69%
Glucocorticoid receptor binding	+	0.7772	77.72%
Aromatase binding	+	0.6109	61.09%
PPAR gamma	+	0.5669	56.69%
Honey bee toxicity	-	0.8222	82.22%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9969	99.69%

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	97.85%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.29%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.79%	85.94%
CHEMBL2581	P07339	Cathepsin D	89.88%	98.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.69%	96.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.51%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.41%	93.99%
CHEMBL1937	Q92769	Histone deacetylase 2	86.86%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	84.44%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.43%	94.00%
CHEMBL2535	P11166	Glucose transporter	83.32%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.89%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.59%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.16%	92.67%

Plants that contains it

• Tectona grandis

Cross-Links

• PubChem: 14283285
• LOTUS: LTS0031084
• wikiData: Q104957795