5-(2-Acetoxytridecyl)-3-methoxyphenol

Details

• Internal ID: 72a33c3c-4e29-47a5-84c2-ba7bb3cfc37d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate
• InChI: InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-21(26-18(2)23)15-19-14-20(24)17-22(16-19)25-3/h14,16-17,21,24H,4-13,15H2,1-3H3
• InChI Key: HJXXPBBKMUDUNH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.80
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9876	98.76%
Caco-2	+	0.6898	68.98%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7677	76.77%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8876	88.76%
OATP1B3 inhibitior	+	0.8942	89.42%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7949	79.49%
P-glycoprotein inhibitior	-	0.4566	45.66%
P-glycoprotein substrate	-	0.6322	63.22%
CYP3A4 substrate	+	0.5482	54.82%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.7795	77.95%
CYP3A4 inhibition	-	0.5560	55.60%
CYP2C9 inhibition	-	0.7862	78.62%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8748	87.48%
CYP1A2 inhibition	-	0.6506	65.06%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8153	81.53%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7270	72.70%
Carcinogenicity (trinary)	Non-required	0.7229	72.29%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.8633	86.33%
Skin irritation	-	0.8096	80.96%
Skin corrosion	-	0.9533	95.33%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8355	83.55%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5748	57.48%
skin sensitisation	-	0.8414	84.14%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6434	64.34%
Acute Oral Toxicity (c)	III	0.6040	60.40%
Estrogen receptor binding	+	0.6320	63.20%
Androgen receptor binding	+	0.6017	60.17%
Thyroid receptor binding	+	0.6897	68.97%
Glucocorticoid receptor binding	+	0.6935	69.35%
Aromatase binding	-	0.5523	55.23%
PPAR gamma	+	0.7842	78.42%
Honey bee toxicity	-	0.9240	92.40%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7849	78.49%
Fish aquatic toxicity	+	0.9838	98.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.37%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.38%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.29%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.53%	91.11%
CHEMBL240	Q12809	HERG	90.77%	89.76%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.51%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.19%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	88.30%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.95%	92.68%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.84%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.17%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.21%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.66%	97.21%

Plants that contains it

• Ononis natrix

Cross-Links

• PubChem: 14632937
• LOTUS: LTS0190800
• wikiData: Q105029519