1-Methyl-2-(3-methylbut-2-enoxy)anthracene-9,10-dione

Details

• Internal ID: 02f6ed68-0b5e-432a-bb6e-f673520322e2
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1-methyl-2-(3-methylbut-2-enoxy)anthracene-9,10-dione
• InChI: InChI=1S/C20H18O3/c1-12(2)10-11-23-17-9-8-16-18(13(17)3)20(22)15-7-5-4-6-14(15)19(16)21/h4-10H,11H2,1-3H3
• InChI Key: ODQZHPOPWADRMD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₃
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

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	+	0.8341	83.41%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8828	88.28%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9236	92.36%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9442	94.42%
P-glycoprotein inhibitior	+	0.6777	67.77%
P-glycoprotein substrate	-	0.8488	84.88%
CYP3A4 substrate	+	0.5097	50.97%
CYP2C9 substrate	-	0.8076	80.76%
CYP2D6 substrate	-	0.7685	76.85%
CYP3A4 inhibition	-	0.6983	69.83%
CYP2C9 inhibition	+	0.8964	89.64%
CYP2C19 inhibition	+	0.9142	91.42%
CYP2D6 inhibition	-	0.6952	69.52%
CYP1A2 inhibition	+	0.9727	97.27%
CYP2C8 inhibition	-	0.7543	75.43%
CYP inhibitory promiscuity	+	0.9314	93.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8923	89.23%
Carcinogenicity (trinary)	Non-required	0.6130	61.30%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.5317	53.17%
Skin irritation	-	0.8291	82.91%
Skin corrosion	-	0.9760	97.60%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7084	70.84%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.5609	56.09%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.7025	70.25%
Acute Oral Toxicity (c)	III	0.6582	65.82%
Estrogen receptor binding	+	0.9420	94.20%
Androgen receptor binding	+	0.7444	74.44%
Thyroid receptor binding	-	0.5391	53.91%
Glucocorticoid receptor binding	+	0.8896	88.96%
Aromatase binding	+	0.8416	84.16%
PPAR gamma	+	0.8157	81.57%
Honey bee toxicity	-	0.8477	84.77%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.66%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.20%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.24%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.98%	96.67%
CHEMBL240	Q12809	HERG	89.09%	89.76%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.74%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.37%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.22%	96.95%
CHEMBL4208	P20618	Proteasome component C5	85.69%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.42%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.37%	97.21%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.46%	90.24%
CHEMBL2535	P11166	Glucose transporter	83.65%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.18%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.82%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.24%	99.23%

Plants that contains it

• Aegle marmelos

Cross-Links

• PubChem: 46201020
• LOTUS: LTS0252373
• wikiData: Q105189980