1,5-Dimethoxy-2-methylanthracene-9,10-dione

Details

• Internal ID: b0f154df-5ffc-4cc2-81d2-a3a2d7fbf61a
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1,5-dimethoxy-2-methylanthracene-9,10-dione
• InChI: InChI=1S/C17H14O4/c1-9-7-8-11-14(17(9)21-3)16(19)10-5-4-6-12(20-2)13(10)15(11)18/h4-8H,1-3H3
• InChI Key: OONULHLRRAVWOC-UHFFFAOYSA-N
• Popularity: 3 references 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: 3.20
• Atomic LogP (AlogP): 2.79
• 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	+	0.9969	99.69%
Caco-2	+	0.8663	86.63%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7812	78.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9653	96.53%
OATP1B3 inhibitior	+	0.9800	98.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5291	52.91%
P-glycoprotein inhibitior	-	0.6223	62.23%
P-glycoprotein substrate	-	0.8574	85.74%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7147	71.47%
CYP3A4 inhibition	-	0.6712	67.12%
CYP2C9 inhibition	-	0.8771	87.71%
CYP2C19 inhibition	-	0.8885	88.85%
CYP2D6 inhibition	-	0.9462	94.62%
CYP1A2 inhibition	+	0.9792	97.92%
CYP2C8 inhibition	-	0.7947	79.47%
CYP inhibitory promiscuity	+	0.5378	53.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8129	81.29%
Carcinogenicity (trinary)	Non-required	0.5431	54.31%
Eye corrosion	-	0.9792	97.92%
Eye irritation	+	0.9137	91.37%
Skin irritation	-	0.8027	80.27%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4377	43.77%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9525	95.25%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7944	79.44%
Acute Oral Toxicity (c)	II	0.5600	56.00%
Estrogen receptor binding	+	0.8790	87.90%
Androgen receptor binding	+	0.5619	56.19%
Thyroid receptor binding	+	0.5440	54.40%
Glucocorticoid receptor binding	+	0.7271	72.71%
Aromatase binding	+	0.6586	65.86%
PPAR gamma	-	0.4936	49.36%
Honey bee toxicity	-	0.8871	88.71%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9884	98.84%

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	97.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.59%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.93%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	90.91%	93.31%
CHEMBL2535	P11166	Glucose transporter	89.84%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.19%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.24%	94.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.08%	94.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.29%	99.23%
CHEMBL4302	P08183	P-glycoprotein 1	83.00%	92.98%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.80%	97.21%
CHEMBL1255126	O15151	Protein Mdm4	82.78%	90.20%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	82.27%	96.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.17%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.03%	96.95%

Plants that contains it

• Plocama pendula

Cross-Links

• PubChem: 85919892
• LOTUS: LTS0063069
• wikiData: Q105195509