methyl 3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate

Details

• Internal ID: 00744839-4d0f-44bf-8f09-e6d7cb36112f
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: methyl 3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
• InChI: InChI=1S/C19H22O7/c1-12-16(10-20)15(17(11-26-12)19(23)24-2)9-18(22)25-8-7-13-3-5-14(21)6-4-13/h3-6,10-12,15-16,21H,7-9H2,1-2H3
• InChI Key: HBYWSTUEWLEPMS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₇
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.13655304 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 7
• 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	+	0.9485	94.85%
Caco-2	+	0.6021	60.21%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9265	92.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7134	71.34%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7543	75.43%
P-glycoprotein inhibitior	+	0.6457	64.57%
P-glycoprotein substrate	-	0.5266	52.66%
CYP3A4 substrate	+	0.6193	61.93%
CYP2C9 substrate	+	0.6095	60.95%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.7963	79.63%
CYP2C19 inhibition	+	0.6631	66.31%
CYP2D6 inhibition	-	0.8720	87.20%
CYP1A2 inhibition	+	0.5350	53.50%
CYP2C8 inhibition	+	0.8483	84.83%
CYP inhibitory promiscuity	-	0.5125	51.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.7553	75.53%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8078	80.78%
Skin irritation	-	0.8366	83.66%
Skin corrosion	-	0.9822	98.22%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3689	36.89%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.7216	72.16%
skin sensitisation	-	0.8358	83.58%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6541	65.41%
Acute Oral Toxicity (c)	III	0.5365	53.65%
Estrogen receptor binding	+	0.5678	56.78%
Androgen receptor binding	+	0.7071	70.71%
Thyroid receptor binding	-	0.5605	56.05%
Glucocorticoid receptor binding	+	0.6618	66.18%
Aromatase binding	-	0.6072	60.72%
PPAR gamma	-	0.6251	62.51%
Honey bee toxicity	-	0.7894	78.94%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9681	96.81%

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	97.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.88%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.66%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.02%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	88.27%	91.49%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.56%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.44%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.86%	86.92%

Plants that contains it

• Fraxinus angustifolia

Cross-Links

• PubChem: 75214713
• LOTUS: LTS0216643
• wikiData: Q105025550