Mycenon

Details

• Internal ID: 0ed7b367-c6bc-4d13-bcdc-060a1c2201ae
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones
• IUPAC Name: 3,6-dichloro-4-(4-chloro-3-methylbut-3-en-1-ynyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione
• SMILES (Canonical): CC(=CCl)C#CC1=C(C(=O)C(=O)C(=C1O)Cl)Cl
• SMILES (Isomeric): CC(=CCl)C#CC1=C(C(=O)C(=O)C(=C1O)Cl)Cl
• InChI: InChI=1S/C11H5Cl3O3/c1-5(4-12)2-3-6-7(13)10(16)11(17)8(14)9(6)15/h4,15H,1H3
• InChI Key: DHXRSIONKUJHQE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₅Cl₃O₃
• Molecular Weight: 291.50 g/mol
• Exact Mass: 289.930427 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 3,6-dichloro-4-(4-chloro-3-methylbut-3-en-1-ynyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.5468	54.68%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8742	87.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7191	71.91%
P-glycoprotein inhibitior	-	0.9029	90.29%
P-glycoprotein substrate	-	0.9581	95.81%
CYP3A4 substrate	-	0.5558	55.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.8370	83.70%
CYP2C9 inhibition	-	0.5683	56.83%
CYP2C19 inhibition	+	0.5103	51.03%
CYP2D6 inhibition	-	0.7527	75.27%
CYP1A2 inhibition	-	0.7522	75.22%
CYP2C8 inhibition	-	0.8962	89.62%
CYP inhibitory promiscuity	-	0.8173	81.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6428	64.28%
Carcinogenicity (trinary)	Non-required	0.4150	41.50%
Eye corrosion	-	0.7345	73.45%
Eye irritation	-	0.6858	68.58%
Skin irritation	+	0.6848	68.48%
Skin corrosion	-	0.5687	56.87%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7480	74.80%
Micronuclear	+	0.6481	64.81%
Hepatotoxicity	+	0.7051	70.51%
skin sensitisation	+	0.6563	65.63%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.8428	84.28%
Acute Oral Toxicity (c)	III	0.6657	66.57%
Estrogen receptor binding	+	0.7152	71.52%
Androgen receptor binding	+	0.5392	53.92%
Thyroid receptor binding	+	0.6532	65.32%
Glucocorticoid receptor binding	+	0.8586	85.86%
Aromatase binding	+	0.6848	68.48%
PPAR gamma	+	0.8925	89.25%
Honey bee toxicity	-	0.5987	59.87%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9614	96.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.37%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	87.80%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.95%	94.45%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	84.64%	97.88%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.82%	92.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.33%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.24%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 125496
• LOTUS: LTS0024965
• wikiData: Q77310244