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

Details

• Internal ID: fae52e37-2d44-424b-8b2c-b128bab24f87
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: (4-acetyloxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate
• InChI: InChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-22(28)23(29-18(3)25)17(2)21(27)24(20)30-19(4)26/h5-16H2,1-4H3
• InChI Key: HZZFGKMLRSQBKZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₆
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.25118886 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 5.49
• H-Bond Acceptor: 6
• 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	+	0.9909	99.09%
Caco-2	+	0.6631	66.31%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8081	80.81%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7759	77.59%
P-glycoprotein inhibitior	+	0.6419	64.19%
P-glycoprotein substrate	-	0.8596	85.96%
CYP3A4 substrate	-	0.5169	51.69%
CYP2C9 substrate	-	0.5733	57.33%
CYP2D6 substrate	-	0.8897	88.97%
CYP3A4 inhibition	-	0.7931	79.31%
CYP2C9 inhibition	-	0.8651	86.51%
CYP2C19 inhibition	+	0.5074	50.74%
CYP2D6 inhibition	-	0.8103	81.03%
CYP1A2 inhibition	-	0.8222	82.22%
CYP2C8 inhibition	-	0.8462	84.62%
CYP inhibitory promiscuity	-	0.7747	77.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7866	78.66%
Carcinogenicity (trinary)	Non-required	0.5870	58.70%
Eye corrosion	-	0.9671	96.71%
Eye irritation	+	0.5562	55.62%
Skin irritation	-	0.6370	63.70%
Skin corrosion	-	0.9797	97.97%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6461	64.61%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5891	58.91%
skin sensitisation	-	0.7612	76.12%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6053	60.53%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.7747	77.47%
Acute Oral Toxicity (c)	III	0.6559	65.59%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6705	67.05%
Thyroid receptor binding	-	0.6944	69.44%
Glucocorticoid receptor binding	+	0.5530	55.30%
Aromatase binding	-	0.6926	69.26%
PPAR gamma	+	0.5525	55.25%
Honey bee toxicity	-	0.9736	97.36%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.8155	81.55%
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	98.26%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.47%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.32%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.00%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	88.94%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.97%	96.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.86%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.31%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.68%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.63%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.56%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.82%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.94%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.44%	85.94%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 101128764
• LOTUS: LTS0148899
• wikiData: Q105035967