[3-Acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)propyl] acetate

Details

• Internal ID: 50aa4e20-1245-4728-9bc7-ddc2c1b479fe
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)propyl] acetate
• SMILES (Canonical): CC(=O)OCC(COC(=O)C)C1=CC(=C(C=C1)OC(=O)C)OC
• SMILES (Isomeric): CC(=O)OCC(COC(=O)C)C1=CC(=C(C=C1)OC(=O)C)OC
• InChI: InChI=1S/C16H20O7/c1-10(17)21-8-14(9-22-11(2)18)13-5-6-15(23-12(3)19)16(7-13)20-4/h5-7,14H,8-9H2,1-4H3
• InChI Key: XAQTWAZJCCMJSF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₇
• Molecular Weight: 324.32 g/mol
• Exact Mass: 324.12090297 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.7245	72.45%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8610	86.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9053	90.53%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8761	87.61%
P-glycoprotein inhibitior	-	0.6102	61.02%
P-glycoprotein substrate	-	0.7494	74.94%
CYP3A4 substrate	-	0.5893	58.93%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.9145	91.45%
CYP2C9 inhibition	-	0.8593	85.93%
CYP2C19 inhibition	-	0.7716	77.16%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.5066	50.66%
CYP2C8 inhibition	-	0.8480	84.80%
CYP inhibitory promiscuity	-	0.8211	82.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6674	66.74%
Carcinogenicity (trinary)	Non-required	0.6424	64.24%
Eye corrosion	-	0.9166	91.66%
Eye irritation	-	0.6954	69.54%
Skin irritation	-	0.8339	83.39%
Skin corrosion	-	0.9801	98.01%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6484	64.84%
Micronuclear	-	0.6638	66.38%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	-	0.6852	68.52%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6922	69.22%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.5604	56.04%
Acute Oral Toxicity (c)	III	0.7172	71.72%
Estrogen receptor binding	+	0.8553	85.53%
Androgen receptor binding	-	0.6220	62.20%
Thyroid receptor binding	-	0.5913	59.13%
Glucocorticoid receptor binding	+	0.6790	67.90%
Aromatase binding	-	0.5850	58.50%
PPAR gamma	-	0.5987	59.87%
Honey bee toxicity	-	0.8585	85.85%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.9640	96.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.41%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.78%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.16%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.47%	98.75%
CHEMBL4208	P20618	Proteasome component C5	86.62%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	85.62%	90.20%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.28%	85.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.79%	89.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.78%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.48%	95.56%

Plants that contains it

• Bauhinia purpurea

Cross-Links

• PubChem: 162842731
• LOTUS: LTS0091122
• wikiData: Q105324063