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

Details

• Internal ID: b9d2b7aa-8e87-4dde-8c6f-f4feda0b1fe0
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [(2R)-2-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)propyl] acetate
• SMILES (Canonical): CC(=O)OCC(CC1=CC(=C(C=C1)OC(=O)C)OC)OC(=O)C
• SMILES (Isomeric): CC(=O)OC[C@@H](CC1=CC(=C(C=C1)OC(=O)C)OC)OC(=O)C
• InChI: InChI=1S/C16H20O7/c1-10(17)21-9-14(22-11(2)18)7-13-5-6-15(23-12(3)19)16(8-13)20-4/h5-6,8,14H,7,9H2,1-4H3/t14-/m1/s1
• InChI Key: HOFDJSIQKCFJNV-CQSZACIVSA-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: 1.80
• Atomic LogP (AlogP): 1.66
• 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	+	0.9896	98.96%
Caco-2	+	0.8248	82.48%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8899	88.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8002	80.02%
P-glycoprotein inhibitior	-	0.7837	78.37%
P-glycoprotein substrate	-	0.6479	64.79%
CYP3A4 substrate	+	0.5224	52.24%
CYP2C9 substrate	-	0.8132	81.32%
CYP2D6 substrate	-	0.7937	79.37%
CYP3A4 inhibition	-	0.8123	81.23%
CYP2C9 inhibition	-	0.7803	78.03%
CYP2C19 inhibition	-	0.6981	69.81%
CYP2D6 inhibition	-	0.9365	93.65%
CYP1A2 inhibition	-	0.5399	53.99%
CYP2C8 inhibition	+	0.5435	54.35%
CYP inhibitory promiscuity	-	0.7897	78.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7150	71.50%
Carcinogenicity (trinary)	Non-required	0.6511	65.11%
Eye corrosion	-	0.9536	95.36%
Eye irritation	-	0.7044	70.44%
Skin irritation	-	0.8612	86.12%
Skin corrosion	-	0.9856	98.56%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6878	68.78%
Micronuclear	-	0.7353	73.53%
Hepatotoxicity	-	0.5591	55.91%
skin sensitisation	-	0.7942	79.42%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.5719	57.19%
Acute Oral Toxicity (c)	III	0.6359	63.59%
Estrogen receptor binding	+	0.7908	79.08%
Androgen receptor binding	-	0.7380	73.80%
Thyroid receptor binding	+	0.5340	53.40%
Glucocorticoid receptor binding	+	0.7395	73.95%
Aromatase binding	+	0.5336	53.36%
PPAR gamma	-	0.6301	63.01%
Honey bee toxicity	-	0.7363	73.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	0.9505	95.05%

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	97.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.63%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.14%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	92.72%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.56%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.05%	86.33%
CHEMBL2535	P11166	Glucose transporter	86.25%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.80%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.82%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.63%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.11%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.64%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.64%	89.50%

Plants that contains it

• Bauhinia purpurea

Cross-Links

• PubChem: 163037284
• LOTUS: LTS0187437
• wikiData: Q105031241