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

Details

• Internal ID: 29f76aaa-5584-4384-a71e-09ed172c3638
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-[4-(3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
• InChI: InChI=1S/C25H22O11/c1-10-5-13(8-15(26)18(10)23(30)31)35-24(32)19-11(2)6-14(9-16(19)27)36-25(33)20-12(3)7-17(28)21(29)22(20)34-4/h5-9,26-29H,1-4H3,(H,30,31)
• InChI Key: RQKDGHVMCPZAIX-UHFFFAOYSA-N
• Popularity: 0 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: 5.00
• 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	+	0.8592	85.92%
Caco-2	-	0.7014	70.14%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7624	76.24%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	+	0.9366	93.66%
OATP1B3 inhibitior	-	0.4393	43.93%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6271	62.71%
P-glycoprotein inhibitior	+	0.6725	67.25%
P-glycoprotein substrate	-	0.9317	93.17%
CYP3A4 substrate	-	0.5199	51.99%
CYP2C9 substrate	-	0.6050	60.50%
CYP2D6 substrate	-	0.8907	89.07%
CYP3A4 inhibition	-	0.8649	86.49%
CYP2C9 inhibition	-	0.9056	90.56%
CYP2C19 inhibition	-	0.9547	95.47%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	-	0.7135	71.35%
CYP2C8 inhibition	+	0.4867	48.67%
CYP inhibitory promiscuity	-	0.8686	86.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7908	79.08%
Carcinogenicity (trinary)	Non-required	0.6945	69.45%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.7604	76.04%
Skin irritation	-	0.7938	79.38%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8580	85.80%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5660	56.60%
skin sensitisation	-	0.8990	89.90%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8029	80.29%
Acute Oral Toxicity (c)	III	0.5257	52.57%
Estrogen receptor binding	+	0.8314	83.14%
Androgen receptor binding	+	0.6316	63.16%
Thyroid receptor binding	+	0.5658	56.58%
Glucocorticoid receptor binding	+	0.8110	81.10%
Aromatase binding	+	0.7284	72.84%
PPAR gamma	+	0.7789	77.89%
Honey bee toxicity	-	0.8507	85.07%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9853	98.53%

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	95.89%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.65%	99.15%
CHEMBL3194	P02766	Transthyretin	91.50%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.56%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.43%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.07%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.73%	99.17%
CHEMBL4208	P20618	Proteasome component C5	87.58%	90.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.90%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.66%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.74%	94.42%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.67%	91.07%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.03%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14408149
• LOTUS: LTS0029562
• wikiData: Q105243362