(4-Methoxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate

Details

• Internal ID: 532fab8c-e4fb-4fdf-a14f-5904f2fdc231
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: (4-methoxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate
• InChI: InChI=1S/C23H36O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-21(26)22(28-18(3)24)17(2)20(25)23(19)27-4/h5-16H2,1-4H3
• InChI Key: WSYCALNLDZBFJY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₅
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.25627424 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.58
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.6901	69.01%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8036	80.36%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9029	90.29%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6744	67.44%
P-glycoprotein inhibitior	-	0.4440	44.40%
P-glycoprotein substrate	-	0.7934	79.34%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.5762	57.62%
CYP2D6 substrate	-	0.8868	88.68%
CYP3A4 inhibition	-	0.8300	83.00%
CYP2C9 inhibition	-	0.9014	90.14%
CYP2C19 inhibition	+	0.5059	50.59%
CYP2D6 inhibition	-	0.8559	85.59%
CYP1A2 inhibition	-	0.8325	83.25%
CYP2C8 inhibition	-	0.8017	80.17%
CYP inhibitory promiscuity	-	0.8168	81.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7686	76.86%
Carcinogenicity (trinary)	Non-required	0.6298	62.98%
Eye corrosion	-	0.9737	97.37%
Eye irritation	+	0.6086	60.86%
Skin irritation	-	0.7293	72.93%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3880	38.80%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5357	53.57%
skin sensitisation	-	0.8209	82.09%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5608	56.08%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6876	68.76%
Acute Oral Toxicity (c)	III	0.6503	65.03%
Estrogen receptor binding	+	0.5703	57.03%
Androgen receptor binding	+	0.5809	58.09%
Thyroid receptor binding	-	0.6487	64.87%
Glucocorticoid receptor binding	-	0.5189	51.89%
Aromatase binding	-	0.6320	63.20%
PPAR gamma	+	0.6213	62.13%
Honey bee toxicity	-	0.9613	96.13%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.7955	79.55%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.87%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	90.63%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.38%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.18%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.55%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.39%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.76%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.55%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.00%	97.21%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.96%	92.68%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.01%	99.23%
CHEMBL2885	P07451	Carbonic anhydrase III	82.59%	87.45%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 5319396
• LOTUS: LTS0075184
• wikiData: Q105365490