(4-Formyl-2-methoxyphenyl) hexadecanoate

Details

• Internal ID: 0a9b8c49-6aa2-4798-ae3b-319a4af2a842
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (4-formyl-2-methoxyphenyl) hexadecanoate
• InChI: InChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(26)28-22-18-17-21(20-25)19-23(22)27-2/h17-20H,3-16H2,1-2H3
• InChI Key: BSSJNTUYJIJBEJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27700969 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 6.89
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.6468	64.68%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9121	91.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8685	86.85%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8448	84.48%
P-glycoprotein inhibitior	+	0.6366	63.66%
P-glycoprotein substrate	-	0.6967	69.67%
CYP3A4 substrate	-	0.5607	56.07%
CYP2C9 substrate	-	0.7752	77.52%
CYP2D6 substrate	-	0.8238	82.38%
CYP3A4 inhibition	-	0.8094	80.94%
CYP2C9 inhibition	-	0.8769	87.69%
CYP2C19 inhibition	+	0.5319	53.19%
CYP2D6 inhibition	-	0.8779	87.79%
CYP1A2 inhibition	-	0.5176	51.76%
CYP2C8 inhibition	+	0.5878	58.78%
CYP inhibitory promiscuity	-	0.8539	85.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7743	77.43%
Carcinogenicity (trinary)	Non-required	0.6438	64.38%
Eye corrosion	-	0.9592	95.92%
Eye irritation	-	0.5635	56.35%
Skin irritation	-	0.8406	84.06%
Skin corrosion	-	0.9663	96.63%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7996	79.96%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5141	51.41%
skin sensitisation	-	0.8787	87.87%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.5692	56.92%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.7045	70.45%
Acute Oral Toxicity (c)	III	0.7226	72.26%
Estrogen receptor binding	+	0.6986	69.86%
Androgen receptor binding	-	0.5786	57.86%
Thyroid receptor binding	-	0.5720	57.20%
Glucocorticoid receptor binding	-	0.5476	54.76%
Aromatase binding	-	0.7022	70.22%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9501	95.01%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8118	81.18%
Fish aquatic toxicity	+	0.9960	99.60%

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	98.34%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.88%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.75%	92.08%
CHEMBL2581	P07339	Cathepsin D	94.22%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.25%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.10%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.04%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.43%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.78%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	83.40%	89.63%
CHEMBL1255126	O15151	Protein Mdm4	82.25%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.16%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.21%	89.00%
CHEMBL2535	P11166	Glucose transporter	81.10%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.86%	95.50%

Plants that contains it

• Cydonia oblonga

Cross-Links

• PubChem: 24858916
• LOTUS: LTS0177526
• wikiData: Q104945401