4-[4-(4,6-Dihydroxy-3-methoxy-2-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid

Details

• Internal ID: 51f2dd8d-ab9c-4279-bcb6-15ea1b129ea6
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-[4-(4,6-dihydroxy-3-methoxy-2-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
• InChI: InChI=1S/C25H22O11/c1-10-5-13(7-15(26)19(10)23(30)31)35-24(32)20-11(2)6-14(8-16(20)27)36-25(33)21-12(3)22(34-4)18(29)9-17(21)28/h5-9,26-29H,1-4H3,(H,30,31)
• InChI Key: PCRNIYQGPMXVTF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₂O₁₁
• Molecular Weight: 498.40 g/mol
• Exact Mass: 498.11621151 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9159	91.59%
Caco-2	-	0.6884	68.84%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7691	76.91%
OATP2B1 inhibitior	-	0.7163	71.63%
OATP1B1 inhibitior	+	0.9288	92.88%
OATP1B3 inhibitior	-	0.5745	57.45%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5897	58.97%
P-glycoprotein inhibitior	+	0.6957	69.57%
P-glycoprotein substrate	-	0.9379	93.79%
CYP3A4 substrate	-	0.5321	53.21%
CYP2C9 substrate	-	0.6089	60.89%
CYP2D6 substrate	-	0.8933	89.33%
CYP3A4 inhibition	-	0.8570	85.70%
CYP2C9 inhibition	-	0.7932	79.32%
CYP2C19 inhibition	-	0.8990	89.90%
CYP2D6 inhibition	-	0.8817	88.17%
CYP1A2 inhibition	-	0.7072	70.72%
CYP2C8 inhibition	-	0.6262	62.62%
CYP inhibitory promiscuity	-	0.7666	76.66%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7608	76.08%
Carcinogenicity (trinary)	Non-required	0.6965	69.65%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.6911	69.11%
Skin irritation	-	0.8062	80.62%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8693	86.93%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.9261	92.61%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6503	65.03%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6841	68.41%
Acute Oral Toxicity (c)	II	0.4286	42.86%
Estrogen receptor binding	+	0.8214	82.14%
Androgen receptor binding	+	0.5728	57.28%
Thyroid receptor binding	-	0.4870	48.70%
Glucocorticoid receptor binding	+	0.8090	80.90%
Aromatase binding	+	0.6461	64.61%
PPAR gamma	+	0.6900	69.00%
Honey bee toxicity	-	0.8422	84.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9826	98.26%

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	92.60%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.05%	91.11%
CHEMBL4208	P20618	Proteasome component C5	88.31%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL3194	P02766	Transthyretin	87.11%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.05%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.48%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.95%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.96%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.54%	94.00%
CHEMBL2535	P11166	Glucose transporter	80.39%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14825943
• LOTUS: LTS0179605
• wikiData: Q105205941