4-[4-[(4-Hydroxy-2-methylbut-2-enoyl)amino]butylcarbamoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid

Details

• Internal ID: 42b6b640-ced0-4e01-bf7b-b47f0e9c83c6
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 4-[4-[(4-hydroxy-2-methylbut-2-enoyl)amino]butylcarbamoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid
• InChI: InChI=1S/C35H38N2O10/c1-21(15-18-38)32(41)36-16-7-8-17-37-33(42)29-30(22-9-5-4-6-10-22)35(34(43)44,23-11-13-24(39)14-12-23)47-27-20-25(45-2)19-26(46-3)28(27)31(29)40/h4-6,9-15,19-20,29-30,38-39H,7-8,16-18H2,1-3H3,(H,36,41)(H,37,42)(H,43,44)
• InChI Key: PRGTYLFBJVWLAJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₈N₂O₁₀
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.25264541 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9254	92.54%
Caco-2	-	0.8764	87.64%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5906	59.06%
OATP2B1 inhibitior	+	0.7174	71.74%
OATP1B1 inhibitior	+	0.8286	82.86%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	0.9064	90.64%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9055	90.55%
P-glycoprotein inhibitior	+	0.8293	82.93%
P-glycoprotein substrate	+	0.6550	65.50%
CYP3A4 substrate	+	0.6933	69.33%
CYP2C9 substrate	+	0.6128	61.28%
CYP2D6 substrate	-	0.8695	86.95%
CYP3A4 inhibition	+	0.7670	76.70%
CYP2C9 inhibition	-	0.6567	65.67%
CYP2C19 inhibition	-	0.6937	69.37%
CYP2D6 inhibition	-	0.8397	83.97%
CYP1A2 inhibition	-	0.7367	73.67%
CYP2C8 inhibition	+	0.8582	85.82%
CYP inhibitory promiscuity	-	0.6417	64.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6214	62.14%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9289	92.89%
Skin irritation	-	0.7612	76.12%
Skin corrosion	-	0.9334	93.34%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3914	39.14%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	-	0.8569	85.69%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5920	59.20%
Acute Oral Toxicity (c)	III	0.5916	59.16%
Estrogen receptor binding	+	0.7594	75.94%
Androgen receptor binding	+	0.8254	82.54%
Thyroid receptor binding	+	0.5826	58.26%
Glucocorticoid receptor binding	+	0.6619	66.19%
Aromatase binding	+	0.5540	55.40%
PPAR gamma	+	0.6471	64.71%
Honey bee toxicity	-	0.8117	81.17%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9673	96.73%

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	99.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.01%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	93.78%	89.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.59%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.66%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	90.82%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.53%	91.07%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	90.21%	85.49%
CHEMBL4208	P20618	Proteasome component C5	88.27%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.09%	89.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.78%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.20%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.47%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.69%	96.00%
CHEMBL2535	P11166	Glucose transporter	85.67%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.29%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.38%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.26%	97.14%
CHEMBL256	P0DMS8	Adenosine A3 receptor	80.03%	95.93%

Plants that contains it

• Aglaia spectabilis

Cross-Links

• PubChem: 85372723
• LOTUS: LTS0230975
• wikiData: Q105213688