Methyl 4-(3,5-diformyl-4-hydroxy-2-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate

Details

• Internal ID: f2d8bce8-e738-413a-9569-70b0aabdd584
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: methyl 4-(3,5-diformyl-4-hydroxy-2-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
• SMILES (Canonical): CC1=C(C(=C(C(=C1C(=O)OC)O)C)OC(=O)C2=C(C(=C(C(=C2)C=O)O)C=O)C)C
• SMILES (Isomeric): CC1=C(C(=C(C(=C1C(=O)OC)O)C)OC(=O)C2=C(C(=C(C(=C2)C=O)O)C=O)C)C
• InChI: InChI=1S/C21H20O8/c1-9-10(2)19(12(4)17(24)16(9)21(27)28-5)29-20(26)14-6-13(7-22)18(25)15(8-23)11(14)3/h6-8,24-25H,1-5H3
• InChI Key: LKXBJYAUOQNMBC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₈
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.11581759 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9747	97.47%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.9231	92.31%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.7146	71.46%
OATP1B3 inhibitior	-	0.3910	39.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4718	47.18%
P-glycoprotein inhibitior	-	0.5932	59.32%
P-glycoprotein substrate	-	0.7400	74.00%
CYP3A4 substrate	+	0.5090	50.90%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8693	86.93%
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	+	0.5279	52.79%
CYP inhibitory promiscuity	-	0.7872	78.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6389	63.89%
Carcinogenicity (trinary)	Non-required	0.6837	68.37%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.4857	48.57%
Skin irritation	-	0.8415	84.15%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3650	36.50%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9778	97.78%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6170	61.70%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5090	50.90%
Acute Oral Toxicity (c)	II	0.7508	75.08%
Estrogen receptor binding	+	0.8101	81.01%
Androgen receptor binding	+	0.5275	52.75%
Thyroid receptor binding	+	0.5470	54.70%
Glucocorticoid receptor binding	+	0.6996	69.96%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5400	54.00%
Honey bee toxicity	-	0.8612	86.12%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	99.53%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.52%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.61%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.47%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.39%	95.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.00%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.66%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.87%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.08%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163025768
• LOTUS: LTS0102672
• wikiData: Q105153331