Ethyl decanoate

Details

• Internal ID: ecb74e30-24d7-4a9b-85d6-33dbe226b428
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: ethyl decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OCC
• SMILES (Isomeric): CCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3
• InChI Key: RGXWDWUGBIJHDO-UHFFFAOYSA-N
• Popularity: 650 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• Ethyl caprate
• 110-38-3
• Ethyl decylate
• Capric acid ethyl ester
• Decanoic acid, ethyl ester
• Ethyl caprinate
• Decanoic Acid Ethyl Ester
• Ethyl n-decanoate
• Capric acid, ethyl ester
• FEMA No. 2432
• Ethyl decanoate (natural)
• NSC 8909
• Decanoic acid-ethyl ester
• EINECS 203-761-9
• n-Capric acid ethyl ester
• UNII-GY39FB86UO
• BRN 1762128
• GY39FB86UO
• Ethyl ester of Decanoic acid
• AI3-01976
• DTXSID0044363
• CHEBI:87430
• NSC-8909
• WE(2:0/10:0)
• Decanoic acid ethyl
• MFCD00009581
• DECANOATE, ETHYL
• ETHYL CAPRATE [MI]
• ETHYL CAPRATE [INCI]
• WLN: 9VO2
• ETHYL DECANOATE [FCC]
• SCHEMBL116995
• ETHYL DECANOATE [FHFI]
• CHEMBL3184829
• DTXCID8024363
• FEMA 2432
• NSC8909
• Ethyl decanoate, analytical standard
• Tox21_301180
• LMFA07010455
• AKOS009158697
• Ethyl decanoate, >=98%, FCC, FG
• CS-W015600
• HY-W014884
• LS-2720
• NCGC00248319-01
• NCGC00255078-01
• BS-14328
• CAS-110-38-3
• Ethyl decanoate, ReagentPlus(R), >=99%
• D0022
• FT-0626169
• Ethyl decanoate, natural, >=98%, FCC, FG
• E83014
• Ethyl decanoate, Vetec(TM) reagent grade, 98%
• A802183
• Q5404454
• W-108688
• METHYL2-([4-HYDROXYDIHYDRO-2(3H)-ISOXAZOLYL]CARBONYL)BENZENECARBOXYLATE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9359	93.59%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8400	84.00%
OATP1B1 inhibitior	+	0.9391	93.91%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5942	59.42%
P-glycoprotein inhibitior	-	0.9584	95.84%
P-glycoprotein substrate	-	0.9783	97.83%
CYP3A4 substrate	-	0.6060	60.60%
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	-	0.9330	93.30%
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	+	0.9836	98.36%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9941	99.41%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5586	55.86%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5535	55.35%
skin sensitisation	+	0.7184	71.84%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5900	59.00%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.9391	93.91%
Thyroid receptor binding	-	0.7899	78.99%
Glucocorticoid receptor binding	-	0.6932	69.32%
Aromatase binding	-	0.8503	85.03%
PPAR gamma	-	0.7393	73.93%
Honey bee toxicity	-	0.9854	98.54%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	+	0.8268	82.68%
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
CHEMBL230	P35354	Cyclooxygenase-2	97.60%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.97%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.27%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.00%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.36%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.52%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.20%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.07%	97.21%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	86.03%	92.50%
CHEMBL299	P17252	Protein kinase C alpha	84.92%	98.03%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.23%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.13%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.06%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	80.81%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.77%	94.33%
CHEMBL2885	P07451	Carbonic anhydrase III	80.09%	87.45%

Plants that contains it

• Angelica dahurica
• Averrhoa carambola
• Baccharis dracunculifolia
• Cucumis melo
• Echinophora tenuifolia
• Hippophae rhamnoides
• Mandragora officinarum
• Mangifera indica
• Opuntia ficus-indica
• Psidium guajava
• Vitis rotundifolia
• Vitis vinifera

Cross-Links

• PubChem: 8048
• NPASS: NPC256163
• LOTUS: LTS0106514
• wikiData: Q5404454