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

Details

• Internal ID: 68a8b347-d3c8-4bf3-8d63-7d19a88029ba
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [3-(3-hydroxy-4,5-dimethoxyphenyl)-3-oxopropyl] acetate
• SMILES (Canonical): CC(=O)OCCC(=O)C1=CC(=C(C(=C1)OC)OC)O
• SMILES (Isomeric): CC(=O)OCCC(=O)C1=CC(=C(C(=C1)OC)OC)O
• InChI: InChI=1S/C13H16O6/c1-8(14)19-5-4-10(15)9-6-11(16)13(18-3)12(7-9)17-2/h6-7,16H,4-5H2,1-3H3
• InChI Key: QPBOLFFUXGXSMR-UHFFFAOYSA-N
• Popularity: 0 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: 1.00
• 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	+	0.9729	97.29%
Caco-2	+	0.8953	89.53%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.9173	91.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8938	89.38%
OATP1B3 inhibitior	+	0.9029	90.29%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6566	65.66%
P-glycoprotein inhibitior	-	0.9217	92.17%
P-glycoprotein substrate	-	0.9026	90.26%
CYP3A4 substrate	-	0.5125	51.25%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.8058	80.58%
CYP3A4 inhibition	-	0.8896	88.96%
CYP2C9 inhibition	-	0.7708	77.08%
CYP2C19 inhibition	-	0.7396	73.96%
CYP2D6 inhibition	-	0.9305	93.05%
CYP1A2 inhibition	-	0.6919	69.19%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9473	94.73%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7343	73.43%
Carcinogenicity (trinary)	Non-required	0.7156	71.56%
Eye corrosion	-	0.9776	97.76%
Eye irritation	+	0.8227	82.27%
Skin irritation	-	0.8077	80.77%
Skin corrosion	-	0.9776	97.76%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6449	64.49%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8094	80.94%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6652	66.52%
Acute Oral Toxicity (c)	III	0.7824	78.24%
Estrogen receptor binding	-	0.4855	48.55%
Androgen receptor binding	-	0.7416	74.16%
Thyroid receptor binding	-	0.7226	72.26%
Glucocorticoid receptor binding	-	0.5293	52.93%
Aromatase binding	+	0.5801	58.01%
PPAR gamma	-	0.7025	70.25%
Honey bee toxicity	-	0.9230	92.30%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6882	68.82%
Fish aquatic toxicity	+	0.8727	87.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.72%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.35%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.94%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	85.63%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.68%	96.00%
CHEMBL4208	P20618	Proteasome component C5	84.27%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.75%	97.21%

Plants that contains it

• Daphne feddei
• Solanum aculeatissimum

Cross-Links

• PubChem: 56962825
• NPASS: NPC143372