4-(2-Hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoic acid

Details

• Internal ID: dbf72c2f-e6ad-4837-aff7-a6fcef9bde36
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoic acid
• InChI: InChI=1S/C18H18O7/c1-9-5-11(23-3)7-13(19)15(9)18(22)25-12-6-10(2)16(17(20)21)14(8-12)24-4/h5-8,19H,1-4H3,(H,20,21)
• InChI Key: LRVJBUBWGRLALK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₇
• Molecular Weight: 346.30 g/mol
• Exact Mass: 346.10525291 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL453553

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9747	97.47%
Caco-2	+	0.7475	74.75%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9231	92.31%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9566	95.66%
OATP1B3 inhibitior	-	0.3910	39.10%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6848	68.48%
P-glycoprotein inhibitior	-	0.5600	56.00%
P-glycoprotein substrate	-	0.9321	93.21%
CYP3A4 substrate	-	0.5640	56.40%
CYP2C9 substrate	-	0.6089	60.89%
CYP2D6 substrate	-	0.8933	89.33%
CYP3A4 inhibition	-	0.9315	93.15%
CYP2C9 inhibition	-	0.8603	86.03%
CYP2C19 inhibition	-	0.9104	91.04%
CYP2D6 inhibition	-	0.8949	89.49%
CYP1A2 inhibition	-	0.5801	58.01%
CYP2C8 inhibition	+	0.5165	51.65%
CYP inhibitory promiscuity	-	0.7872	78.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6389	63.89%
Carcinogenicity (trinary)	Non-required	0.6837	68.37%
Eye corrosion	-	0.9846	98.46%
Eye irritation	+	0.5736	57.36%
Skin irritation	-	0.8415	84.15%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6448	64.48%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5410	54.10%
skin sensitisation	-	0.9778	97.78%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.6170	61.70%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5178	51.78%
Acute Oral Toxicity (c)	II	0.7508	75.08%
Estrogen receptor binding	+	0.8602	86.02%
Androgen receptor binding	-	0.4901	49.01%
Thyroid receptor binding	+	0.5234	52.34%
Glucocorticoid receptor binding	+	0.5372	53.72%
Aromatase binding	+	0.6416	64.16%
PPAR gamma	+	0.6143	61.43%
Honey bee toxicity	-	0.8561	85.61%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9906	99.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.16%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL3194	P02766	Transthyretin	91.09%	90.71%
CHEMBL4208	P20618	Proteasome component C5	90.04%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.34%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.60%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.85%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.96%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.54%	95.50%
CHEMBL2535	P11166	Glucose transporter	83.50%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.19%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.41%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.73%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.45%	85.14%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.31%	94.42%

Plants that contains it

• Ruprechtia tangarana

Cross-Links

• PubChem: 44559637
• LOTUS: LTS0153113
• wikiData: Q105156352