Octadecyl acetate

Details

• Internal ID: e8a86adb-ea8f-4b87-a517-88185f3f6362
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: octadecyl acetate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCOC(=O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3
• InChI Key: OIZXRZCQJDXPFO-UHFFFAOYSA-N
• Popularity: 121 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₄₀O₂
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.302830514 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 6.81
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

• Stearyl acetate
• 822-23-1
• Acetic acid, octadecyl ester
• 1-Octadecanol acetate
• n-Octadecyl ethanoate
• Acetic Acid Octadecyl Ester
• Acetic acid n-octadecyl ester
• n-Octadecyl acetate
• UNII-A8005KSX95
• A8005KSX95
• NSC 5546
• NSC-5546
• EINECS 212-493-1
• AI3-08310
• 72269-30-8
• Acetic acid stearyl ester
• Octadecylacetate
• Octadecanol acetate
• 1-Octadecyl acetate
• MFCD00043649
• AEC STEARYL ACETATE
• Stearyl acetate, >=99%
• SCHEMBL131668
• STEARYL ACETATE [INCI]
• DTXSID4047759
• NSC5546
• CHEBI:179720
• OIZXRZCQJDXPFO-UHFFFAOYSA-N
• LMFA07010398
• AKOS015839802
• FS-4060
• HY-W127605
• A0675
• CS-0185813
• FT-0676051
• D88305
• Q27273742

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.7264	72.64%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5566	55.66%
P-glycoprotein inhibitior	-	0.8064	80.64%
P-glycoprotein substrate	-	0.9624	96.24%
CYP3A4 substrate	-	0.6240	62.40%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9513	95.13%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9417	94.17%
CYP inhibitory promiscuity	-	0.8517	85.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6625	66.25%
Eye corrosion	+	0.9870	98.70%
Eye irritation	+	0.9872	98.72%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9941	99.41%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5417	54.17%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7802	78.02%
skin sensitisation	+	0.7184	71.84%
Respiratory toxicity	-	1.0000	100.00%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.7839	78.39%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.8631	86.31%
Androgen receptor binding	-	0.6881	68.81%
Thyroid receptor binding	-	0.6600	66.00%
Glucocorticoid receptor binding	-	0.9038	90.38%
Aromatase binding	-	0.8119	81.19%
PPAR gamma	-	0.6570	65.70%
Honey bee toxicity	-	0.9894	98.94%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7352	73.52%
Fish aquatic toxicity	+	0.9484	94.84%

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	95.24%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.09%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.58%	97.29%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.64%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.60%	92.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.98%	97.25%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.91%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	84.86%	87.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.45%	97.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.87%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.20%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.86%	94.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.44%	91.81%

Plants that contains it

• Eleutherococcus senticosus
• Panax ginseng
• Rhodiola rosea
• Zinnia elegans

Cross-Links

• PubChem: 69968
• NPASS: NPC253905
• LOTUS: LTS0228603
• wikiData: Q27273742