Methyl 3-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyl]oxy-2-methoxy-6-(2-oxoheptyl)benzoate

Details

• Internal ID: 12930f98-7fa9-4708-b99d-b6d9ed545fb7
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: methyl 3-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyl]oxy-2-methoxy-6-(2-oxoheptyl)benzoate
• InChI: InChI=1S/C31H40O9/c1-6-8-10-12-22(32)16-20-14-15-26(29(38-4)28(20)30(35)39-5)40-31(36)27-21(17-23(33)13-11-9-7-2)18-24(37-3)19-25(27)34/h14-15,18-19,34H,6-13,16-17H2,1-5H3
• InChI Key: FPGWEHLAXKPESC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₉
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.26723285 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.80
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9742	97.42%
Caco-2	-	0.6306	63.06%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8757	87.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.8113	81.13%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9638	96.38%
P-glycoprotein inhibitior	+	0.8496	84.96%
P-glycoprotein substrate	+	0.5119	51.19%
CYP3A4 substrate	+	0.5683	56.83%
CYP2C9 substrate	-	0.5995	59.95%
CYP2D6 substrate	-	0.8440	84.40%
CYP3A4 inhibition	-	0.6173	61.73%
CYP2C9 inhibition	-	0.7523	75.23%
CYP2C19 inhibition	+	0.5766	57.66%
CYP2D6 inhibition	-	0.8687	86.87%
CYP1A2 inhibition	+	0.5952	59.52%
CYP2C8 inhibition	+	0.8923	89.23%
CYP inhibitory promiscuity	-	0.8274	82.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7743	77.43%
Carcinogenicity (trinary)	Non-required	0.6936	69.36%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.8518	85.18%
Skin irritation	-	0.8205	82.05%
Skin corrosion	-	0.9274	92.74%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3939	39.39%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6002	60.02%
skin sensitisation	-	0.9285	92.85%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5381	53.81%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4777	47.77%
Acute Oral Toxicity (c)	III	0.5006	50.06%
Estrogen receptor binding	+	0.6146	61.46%
Androgen receptor binding	+	0.7434	74.34%
Thyroid receptor binding	-	0.5926	59.26%
Glucocorticoid receptor binding	+	0.7485	74.85%
Aromatase binding	-	0.5633	56.33%
PPAR gamma	+	0.5396	53.96%
Honey bee toxicity	-	0.8716	87.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6163	61.63%
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
CHEMBL3060	Q9Y345	Glycine transporter 2	98.22%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.33%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.37%	96.09%
CHEMBL2535	P11166	Glucose transporter	93.26%	98.75%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.93%	92.08%
CHEMBL240	Q12809	HERG	91.45%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.93%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.69%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.25%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.43%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.69%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.08%	95.50%
CHEMBL4208	P20618	Proteasome component C5	82.34%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.76%	95.56%

Plants that contains it

• Gustavia hexapetala

Cross-Links

• PubChem: 163104027
• LOTUS: LTS0035083
• wikiData: Q104999182