[4,6-Dimethyl-7,8-dioxo-1,9-di(propan-2-yl)dibenzo-p-dioxin-2-yl] 3-methylbutanoate

Details

• Internal ID: 924a0085-1ae7-465c-95a0-98f4a420cae3
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [4,6-dimethyl-7,8-dioxo-1,9-di(propan-2-yl)dibenzo-p-dioxin-2-yl] 3-methylbutanoate
• InChI: InChI=1S/C25H30O6/c1-11(2)9-17(26)29-16-10-14(7)22-24(18(16)12(3)4)31-25-19(13(5)6)21(28)20(27)15(8)23(25)30-22/h10-13H,9H2,1-8H3
• InChI Key: DYXFEZMRXHLGBM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₆
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.20423867 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.67
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6972	69.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8706	87.06%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8308	83.08%
P-glycoprotein inhibitior	+	0.6455	64.55%
P-glycoprotein substrate	-	0.6822	68.22%
CYP3A4 substrate	+	0.5204	52.04%
CYP2C9 substrate	+	0.8155	81.55%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.8696	86.96%
CYP2C9 inhibition	-	0.7355	73.55%
CYP2C19 inhibition	-	0.7351	73.51%
CYP2D6 inhibition	-	0.8994	89.94%
CYP1A2 inhibition	+	0.5939	59.39%
CYP2C8 inhibition	-	0.8585	85.85%
CYP inhibitory promiscuity	-	0.7181	71.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5761	57.61%
Eye corrosion	-	0.9747	97.47%
Eye irritation	-	0.8830	88.30%
Skin irritation	-	0.8467	84.67%
Skin corrosion	-	0.9619	96.19%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4021	40.21%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	+	0.6212	62.12%
skin sensitisation	-	0.7676	76.76%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5747	57.47%
Acute Oral Toxicity (c)	III	0.6886	68.86%
Estrogen receptor binding	+	0.7517	75.17%
Androgen receptor binding	+	0.7458	74.58%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7045	70.45%
Aromatase binding	+	0.5288	52.88%
PPAR gamma	+	0.5392	53.92%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9622	96.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.49%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.27%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.15%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.28%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.20%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.15%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.38%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.28%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.84%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.70%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.39%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.82%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.44%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.00%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.06%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	81.98%	93.18%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.47%	99.15%

Plants that contains it

• Plectranthus ecklonii

Cross-Links

• PubChem: 21576878
• LOTUS: LTS0177943
• wikiData: Q104991633