Methyl 4-(5-formyl-2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoate

Details

• Internal ID: d38f48a9-5d76-40dd-a9b1-f08a3e9a2ff6
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: methyl 4-(5-formyl-2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoate
• SMILES (Canonical): CC1=C(C(=C(C(=C1C(=O)OC)OC)C)OC(=O)C2=C(C(=C(C(=C2C)C=O)O)C)O)C
• SMILES (Isomeric): CC1=C(C(=C(C(=C1C(=O)OC)OC)C)OC(=O)C2=C(C(=C(C(=C2C)C=O)O)C)O)C
• InChI: InChI=1S/C22H24O8/c1-9-10(2)19(13(5)20(28-6)16(9)21(26)29-7)30-22(27)15-11(3)14(8-23)17(24)12(4)18(15)25/h8,24-25H,1-7H3
• InChI Key: ZHBJFQGELYBOFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₈
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.14711772 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.47
• 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	+	0.9450	94.50%
Caco-2	+	0.6531	65.31%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8663	86.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7339	73.39%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5472	54.72%
P-glycoprotein inhibitior	-	0.6685	66.85%
P-glycoprotein substrate	-	0.7270	72.70%
CYP3A4 substrate	+	0.5183	51.83%
CYP2C9 substrate	-	0.8064	80.64%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.7343	73.43%
CYP2C19 inhibition	-	0.8817	88.17%
CYP2D6 inhibition	-	0.8907	89.07%
CYP1A2 inhibition	-	0.6138	61.38%
CYP2C8 inhibition	-	0.6631	66.31%
CYP inhibitory promiscuity	-	0.6980	69.80%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7156	71.56%
Carcinogenicity (trinary)	Non-required	0.7193	71.93%
Eye corrosion	-	0.9856	98.56%
Eye irritation	+	0.5515	55.15%
Skin irritation	-	0.8241	82.41%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5335	53.35%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9583	95.83%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6059	60.59%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5662	56.62%
Acute Oral Toxicity (c)	II	0.6323	63.23%
Estrogen receptor binding	+	0.8515	85.15%
Androgen receptor binding	-	0.4893	48.93%
Thyroid receptor binding	-	0.5427	54.27%
Glucocorticoid receptor binding	+	0.6863	68.63%
Aromatase binding	+	0.5271	52.71%
PPAR gamma	+	0.6502	65.02%
Honey bee toxicity	-	0.8702	87.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9878	98.78%

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	98.22%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.24%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.77%	94.33%
CHEMBL2581	P07339	Cathepsin D	87.17%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.36%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.76%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.24%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.01%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13964291
• LOTUS: LTS0120099
• wikiData: Q105375546