[1-Hydroxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] acetate

Details

• Internal ID: ec61970b-5483-48fa-b62c-b7c3b332ad63
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: [1-hydroxy-1-(2,4,5-trimethoxyphenyl)propan-2-yl] acetate
• SMILES (Canonical): CC(C(C1=CC(=C(C=C1OC)OC)OC)O)OC(=O)C
• SMILES (Isomeric): CC(C(C1=CC(=C(C=C1OC)OC)OC)O)OC(=O)C
• InChI: InChI=1S/C14H20O6/c1-8(20-9(2)15)14(16)10-6-12(18-4)13(19-5)7-11(10)17-3/h6-8,14,16H,1-5H3
• InChI Key: RAHNYLNULINMCX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₆
• Molecular Weight: 284.30 g/mol
• Exact Mass: 284.12598835 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.70
• 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	+	0.9805	98.05%
Caco-2	+	0.7529	75.29%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8742	87.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9254	92.54%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6297	62.97%
P-glycoprotein inhibitior	-	0.7887	78.87%
P-glycoprotein substrate	-	0.8472	84.72%
CYP3A4 substrate	-	0.5888	58.88%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7874	78.74%
CYP3A4 inhibition	-	0.9395	93.95%
CYP2C9 inhibition	-	0.9923	99.23%
CYP2C19 inhibition	-	0.9459	94.59%
CYP2D6 inhibition	-	0.9632	96.32%
CYP1A2 inhibition	-	0.9266	92.66%
CYP2C8 inhibition	-	0.9167	91.67%
CYP inhibitory promiscuity	-	0.9130	91.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7069	70.69%
Carcinogenicity (trinary)	Non-required	0.6850	68.50%
Eye corrosion	-	0.5624	56.24%
Eye irritation	-	0.7101	71.01%
Skin irritation	+	0.5149	51.49%
Skin corrosion	-	0.9763	97.63%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4678	46.78%
Micronuclear	+	0.5107	51.07%
Hepatotoxicity	-	0.6671	66.71%
skin sensitisation	-	0.9170	91.70%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7614	76.14%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5139	51.39%
Acute Oral Toxicity (c)	II	0.5994	59.94%
Estrogen receptor binding	+	0.7052	70.52%
Androgen receptor binding	-	0.7838	78.38%
Thyroid receptor binding	+	0.5388	53.88%
Glucocorticoid receptor binding	+	0.5405	54.05%
Aromatase binding	-	0.6775	67.75%
PPAR gamma	-	0.4871	48.71%
Honey bee toxicity	-	0.8564	85.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9064	90.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.28%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.82%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.84%	99.17%
CHEMBL2535	P11166	Glucose transporter	85.73%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.23%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.89%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.50%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.20%	89.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.31%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.48%	95.89%

Plants that contains it

• Piper guineense

Cross-Links

• PubChem: 163041863
• LOTUS: LTS0240985
• wikiData: Q105232617