[3-Acetyloxy-2-hydroxy-2-(2-methoxy-4-methylphenyl)propyl] 2-methylpropanoate

Details

• Internal ID: 8f4b1245-5dc6-49bf-abed-9348d25337b2
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: [3-acetyloxy-2-hydroxy-2-(2-methoxy-4-methylphenyl)propyl] 2-methylpropanoate
• InChI: InChI=1S/C17H24O6/c1-11(2)16(19)23-10-17(20,9-22-13(4)18)14-7-6-12(3)8-15(14)21-5/h6-8,11,20H,9-10H2,1-5H3
• InChI Key: CJTPWXVJMQYPRQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₆
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.15728848 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.6962	69.62%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8784	87.84%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9376	93.76%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5332	53.32%
P-glycoprotein inhibitior	-	0.6885	68.85%
P-glycoprotein substrate	-	0.8376	83.76%
CYP3A4 substrate	-	0.5247	52.47%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.8361	83.61%
CYP3A4 inhibition	-	0.9043	90.43%
CYP2C9 inhibition	-	0.8247	82.47%
CYP2C19 inhibition	-	0.8578	85.78%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	-	0.7773	77.73%
CYP2C8 inhibition	-	0.6487	64.87%
CYP inhibitory promiscuity	-	0.9721	97.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6290	62.90%
Eye corrosion	-	0.9806	98.06%
Eye irritation	+	0.5787	57.87%
Skin irritation	-	0.8015	80.15%
Skin corrosion	-	0.9715	97.15%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5846	58.46%
Micronuclear	-	0.7445	74.45%
Hepatotoxicity	+	0.5828	58.28%
skin sensitisation	-	0.5805	58.05%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6235	62.35%
Acute Oral Toxicity (c)	III	0.6747	67.47%
Estrogen receptor binding	+	0.7683	76.83%
Androgen receptor binding	+	0.6592	65.92%
Thyroid receptor binding	-	0.5169	51.69%
Glucocorticoid receptor binding	-	0.4876	48.76%
Aromatase binding	+	0.5619	56.19%
PPAR gamma	-	0.6065	60.65%
Honey bee toxicity	-	0.9045	90.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5252	52.52%
Fish aquatic toxicity	+	0.8974	89.74%

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	97.89%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.23%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.58%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.96%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	87.54%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.72%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.06%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.39%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.40%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.96%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.06%	89.50%

Plants that contains it

• Carpesium lipskyi

Cross-Links

• PubChem: 100916619
• LOTUS: LTS0106566
• wikiData: Q104961696