Methyl 6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzoate

Details

• Internal ID: eaedf622-68a1-4874-9c71-b5ebf39a933b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: methyl 6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzoate
• InChI: InChI=1S/C26H30O7/c1-14(2)7-8-16-9-10-18(27)22(25(29)31-6)21(16)23(28)17-11-15(3)12-19-24(17)33-20(13-32-19)26(4,5)30/h7,9-12,20,27,30H,8,13H2,1-6H3
• InChI Key: DBPKITXSGZVNJG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₇
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.19915329 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	+	0.4924	49.24%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7186	71.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	-	0.2301	23.01%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9620	96.20%
P-glycoprotein inhibitior	+	0.8014	80.14%
P-glycoprotein substrate	-	0.5168	51.68%
CYP3A4 substrate	+	0.6185	61.85%
CYP2C9 substrate	-	0.6005	60.05%
CYP2D6 substrate	-	0.8407	84.07%
CYP3A4 inhibition	-	0.8924	89.24%
CYP2C9 inhibition	-	0.5711	57.11%
CYP2C19 inhibition	+	0.5339	53.39%
CYP2D6 inhibition	-	0.7998	79.98%
CYP1A2 inhibition	-	0.5175	51.75%
CYP2C8 inhibition	+	0.6324	63.24%
CYP inhibitory promiscuity	-	0.6728	67.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6762	67.62%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.8186	81.86%
Skin irritation	-	0.8038	80.38%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4898	48.98%
Micronuclear	+	0.5133	51.33%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7557	75.57%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7189	71.89%
Acute Oral Toxicity (c)	III	0.6492	64.92%
Estrogen receptor binding	+	0.8532	85.32%
Androgen receptor binding	+	0.7105	71.05%
Thyroid receptor binding	+	0.6238	62.38%
Glucocorticoid receptor binding	+	0.8554	85.54%
Aromatase binding	+	0.6579	65.79%
PPAR gamma	+	0.8548	85.48%
Honey bee toxicity	-	0.7930	79.30%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9842	98.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.49%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	97.03%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.02%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.85%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.77%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.07%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.90%	90.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.43%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.05%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.28%	91.19%
CHEMBL5028	O14672	ADAM10	84.57%	97.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.40%	94.80%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.26%	85.30%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.07%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.96%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.63%	97.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.36%	92.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.49%	96.90%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.39%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.25%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.13%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.07%	91.07%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.24%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814699
• LOTUS: LTS0146770
• wikiData: Q103818248