[2-Hydroxy-2-(2-methoxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

Details

• Internal ID: 52de0442-97ec-4a5d-ac2e-20abef04d1d0
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: [2-hydroxy-2-(2-methoxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
• SMILES (Canonical): CC1=CC(=C(C=C1)C(COC(=O)C(C)C)(COC(=O)C(C)C)O)OC
• SMILES (Isomeric): CC1=CC(=C(C=C1)C(COC(=O)C(C)C)(COC(=O)C(C)C)O)OC
• InChI: InChI=1S/C19H28O6/c1-12(2)17(20)24-10-19(22,11-25-18(21)13(3)4)15-8-7-14(5)9-16(15)23-6/h7-9,12-13,22H,10-11H2,1-6H3
• InChI Key: CWMGBCPKGOZVNN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₆
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.18858861 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9713	97.13%
Caco-2	+	0.6507	65.07%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8893	88.93%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5580	55.80%
P-glycoprotein inhibitior	-	0.6006	60.06%
P-glycoprotein substrate	-	0.9019	90.19%
CYP3A4 substrate	-	0.5726	57.26%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.8361	83.61%
CYP3A4 inhibition	-	0.8895	88.95%
CYP2C9 inhibition	-	0.7720	77.20%
CYP2C19 inhibition	-	0.7944	79.44%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	-	0.7674	76.74%
CYP2C8 inhibition	-	0.6665	66.65%
CYP inhibitory promiscuity	-	0.9585	95.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6187	61.87%
Eye corrosion	-	0.9745	97.45%
Eye irritation	+	0.5711	57.11%
Skin irritation	-	0.8287	82.87%
Skin corrosion	-	0.9684	96.84%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5146	51.46%
Micronuclear	-	0.7038	70.38%
Hepatotoxicity	+	0.5703	57.03%
skin sensitisation	-	0.5540	55.40%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7557	75.57%
Acute Oral Toxicity (c)	III	0.7198	71.98%
Estrogen receptor binding	+	0.8867	88.67%
Androgen receptor binding	+	0.6763	67.63%
Thyroid receptor binding	+	0.5524	55.24%
Glucocorticoid receptor binding	+	0.5558	55.58%
Aromatase binding	+	0.6498	64.98%
PPAR gamma	-	0.5390	53.90%
Honey bee toxicity	-	0.9326	93.26%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5152	51.52%
Fish aquatic toxicity	+	0.8231	82.31%

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	97.72%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.11%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.09%	98.95%
CHEMBL2535	P11166	Glucose transporter	91.46%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.34%	89.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.27%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	86.93%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.72%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.82%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.41%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.01%	100.00%

Plants that contains it

• Carpesium lipskyi

Cross-Links

• PubChem: 100916618
• LOTUS: LTS0245897
• wikiData: Q104971378