[3-(2-Hydroxy-4,5-dimethoxyphenyl)-3-oxopropyl] acetate

Details

• Internal ID: 0f74618c-0be4-4cc2-b0a6-ae0f867db944
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxopropyl] acetate
• InChI: InChI=1S/C13H16O6/c1-8(14)19-5-4-10(15)9-6-12(17-2)13(18-3)7-11(9)16/h6-7,16H,4-5H2,1-3H3
• InChI Key: URMOIKZYBLDVET-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₆
• Molecular Weight: 268.26 g/mol
• Exact Mass: 268.09468823 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9431	94.31%
Caco-2	+	0.8974	89.74%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9179	91.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8924	89.24%
OATP1B3 inhibitior	+	0.9077	90.77%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7448	74.48%
P-glycoprotein inhibitior	-	0.9278	92.78%
P-glycoprotein substrate	-	0.8688	86.88%
CYP3A4 substrate	-	0.5998	59.98%
CYP2C9 substrate	-	0.5995	59.95%
CYP2D6 substrate	-	0.8440	84.40%
CYP3A4 inhibition	-	0.8842	88.42%
CYP2C9 inhibition	-	0.6591	65.91%
CYP2C19 inhibition	-	0.6260	62.60%
CYP2D6 inhibition	-	0.9097	90.97%
CYP1A2 inhibition	-	0.5828	58.28%
CYP2C8 inhibition	-	0.7820	78.20%
CYP inhibitory promiscuity	-	0.9112	91.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7343	73.43%
Carcinogenicity (trinary)	Non-required	0.7028	70.28%
Eye corrosion	-	0.9804	98.04%
Eye irritation	+	0.9121	91.21%
Skin irritation	-	0.7823	78.23%
Skin corrosion	-	0.9704	97.04%
Ames mutagenesis	-	0.6837	68.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7150	71.50%
Micronuclear	-	0.8341	83.41%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8381	83.81%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5354	53.54%
Acute Oral Toxicity (c)	III	0.7182	71.82%
Estrogen receptor binding	+	0.7413	74.13%
Androgen receptor binding	-	0.8450	84.50%
Thyroid receptor binding	-	0.6564	65.64%
Glucocorticoid receptor binding	+	0.6491	64.91%
Aromatase binding	+	0.6355	63.55%
PPAR gamma	-	0.6437	64.37%
Honey bee toxicity	-	0.9031	90.31%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7449	74.49%
Fish aquatic toxicity	+	0.8833	88.33%

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	97.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.38%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.53%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.11%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.06%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.09%	90.00%
CHEMBL2535	P11166	Glucose transporter	85.39%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.92%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.76%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.16%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.02%	92.94%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.44%	97.21%
CHEMBL1255126	O15151	Protein Mdm4	80.56%	90.20%

Plants that contains it

• Codonopsis cordifolioidea

Cross-Links

• PubChem: 163010244
• LOTUS: LTS0154436
• wikiData: Q105277855