Methyl decanoate

Details

• Internal ID: 4ec35756-188c-4d61-8d48-9a5e7bd1ea7a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OC
• SMILES (Isomeric): CCCCCCCCCC(=O)OC
• InChI: InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
• InChI Key: YRHYCMZPEVDGFQ-UHFFFAOYSA-N
• Popularity: 469 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₂
• Molecular Weight: 186.29 g/mol
• Exact Mass: 186.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 110-42-9
• Methyl caprate
• Decanoic acid, methyl ester
• Methyl caprinate
• Capric acid methyl ester
• Methyl n-caprate
• Methyl-n-caprate
• Methyl n-decanoate
• Uniphat A30
• Metholene 2095
• Decanoic acid methyl ester
• Methyl decanoate (natural)
• CCRIS 673
• HSDB 5399
• NSC 3713
• EINECS 203-766-6
• decanoic acid-methyl ester
• n-Capric acid methyl ester
• BRN 1759170
• UNII-U9L2W51J0B
• AI3-26168
• U9L2W51J0B
• DTXSID4026842
• DECANOIC ACID,METHYL ESTER
• NSC-3713
• EC 203-766-6
• WE(1:0/10:0)
• DTXCID206842
• CAS-110-42-9
• Caprate de mthyle
• Decanoic acid methyl
• DECANOATE, METHYL
• Methyl decanoate, 99%
• METHYL DECANOATE.
• C10 FAME
• SCHEMBL122955
• METHYL DECANOATE [HSDB]
• CHEMBL2137647
• METHYL CAPRATE [USP-RS]
• Methyl decanoate, >=99%, FG
• NSC3713
• CHEBI:143577
• Tox21_201757
• Tox21_303060
• LMFA07010454
• Methyl decanoate, analytical standard
• MFCD00009580
• AKOS009157090
• CS-W016888
• HY-W016172
• NCGC00163977-01
• NCGC00163977-02
• NCGC00256929-01
• NCGC00259306-01
• BS-14441
• Decanoic acid, methyl ester (FAME MIX)
• LS-59372
• D0023
• FT-0628710
• A802189
• J-002422
• Q22808395
• BB30D0E8-DD7E-4A77-9781-4C29389B3F24
• Methyl caprate, United States Pharmacopeia (USP) Reference Standard
• InChI=1/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.9275	92.75%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4276	42.76%
OATP2B1 inhibitior	-	0.8444	84.44%
OATP1B1 inhibitior	+	0.9344	93.44%
OATP1B3 inhibitior	+	0.8973	89.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7189	71.89%
P-glycoprotein inhibitior	-	0.9648	96.48%
P-glycoprotein substrate	-	0.9116	91.16%
CYP3A4 substrate	-	0.6618	66.18%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9773	97.73%
CYP2C9 inhibition	-	0.9329	93.29%
CYP2C19 inhibition	-	0.9524	95.24%
CYP2D6 inhibition	-	0.9502	95.02%
CYP1A2 inhibition	-	0.5548	55.48%
CYP2C8 inhibition	-	0.9387	93.87%
CYP inhibitory promiscuity	-	0.9176	91.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.7269	72.69%
Eye corrosion	+	0.9804	98.04%
Eye irritation	+	0.9920	99.20%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9882	98.82%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5359	53.59%
skin sensitisation	+	0.7312	73.12%
Respiratory toxicity	-	1.0000	100.00%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6178	61.78%
Acute Oral Toxicity (c)	III	0.8589	85.89%
Estrogen receptor binding	-	0.9002	90.02%
Androgen receptor binding	-	0.8700	87.00%
Thyroid receptor binding	-	0.8047	80.47%
Glucocorticoid receptor binding	-	0.7903	79.03%
Aromatase binding	-	0.8319	83.19%
PPAR gamma	-	0.7634	76.34%
Honey bee toxicity	-	0.9892	98.92%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	+	0.8793	87.93%
Fish aquatic toxicity	+	0.9081	90.81%

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	96.26%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.65%	92.08%
CHEMBL2581	P07339	Cathepsin D	90.97%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.03%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.91%	96.95%
CHEMBL299	P17252	Protein kinase C alpha	86.28%	98.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.02%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.93%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	85.83%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.83%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	82.57%	92.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.33%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.66%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.28%	95.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.42%	85.94%

Plants that contains it

• Achillea millefolium
• Arnebia euchroma
• Arnebia guttata
• Astragalus trimestris
• Casimiroa greggii
• Elsholtzia ciliata
• Houttuynia cordata
• Humulus lupulus
• Lithospermum erythrorhizon
• Mandragora officinarum
• Mosla chinensis
• Opuntia ficus-indica
• Pueraria montana var. lobata
• Stephania delavayi
• Trollius chinensis

Cross-Links

• PubChem: 8050
• NPASS: NPC54980
• LOTUS: LTS0052079
• wikiData: Q22808395