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Methyl tridecanoate
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3 |
| InChIKey | JNDDPBOKWCBQSM-UHFFFAOYSA-N |
| Formula | C14H28O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 228.38 |
| Rotatable Bonds | 11 |
| TPSA | 26.3 |
| LogP | 4.47 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 228.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cordia batesii | Boraginaceae | Plantae | 1549838 |
| 2 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Methyl tridecanoate
Tridecanoic acid, methyl ester
Methyl n-tridecanoate
UNII-O2H463RING
EINECS 217-054-8
O2H463RING
NSC 163375
BRN 1769695
N-Tridecanoic acid methyl ester
Methyl tridecanoate ester
NSC-163375
DTXSID8061923
Methyl ester of tridecanoic acid
4-02-00-01118 (Beilstein Handbook Reference)
Methyl ntridecanoate
DTXCID6035524
217-054-8
Jnddpbokwcbqsm-uhfffaoysa-n
1731-88-0
Tridecanoic acid methyl ester
MFCD00008977
MethylTridecanoate
Methyl cocoate
Tridecanoic acid,methyl ester
Tridecanoic acid-methyl ester
Methyl tridecylate
QSPL 203
SCHEMBL1647268
CHEBI:143578
EINECS 267-018-0
Methyl tridecanoate, >=97% (GC)
NSC163375
AKOS015839775
CS-W004287
HY-W004287
Methyl tridecanoate, analytical standard
AS-60387
SY051771
DB-043928
NS00025675
T0960
H10828
Q24764359
EF80D759-D71D-495A-A128-F98E5A2D6415
- Lachkar N, Lamchouri F, et al. (2021). Chemical composition, phenolic content and antioxidant capacity of Haloxylon scoparium extracts. Evidence-based complementary and alternative medicine : eCAM, 2021, 2021, 9011168. [View] [PubMed]
- BMC chemistry, 2021, et al. (2021). Experimental and computational studies of an antiplasmodial derivative of allantoin. BMC Chem, 2021,15(1),15. [View] [PubMed]
Pubchem:
15608
Cas:
1731-88-0
Zinc:
ZINC000001635630
Chebi:
143578
Nmrshiftdb2:
60018616
Comptox:
DTXSID8061923
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.63
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.6
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.07
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.0
- Plasma Protein Binding
- 26.29
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.05
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.95
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.07
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.46
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 5.42
- Rat (Acute)
- 1.5
- Rat (Chronic Oral)
- 2.15
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 276.98
- Hydration Free Energy
- -1.31
- Log(D) at pH=7.4
- 4.69
- Log(P)
- 5.71
- Log S
- -5.83
- Log(Vapor Pressure)
- -2.67
- Melting Point
- 10.18
- pKa Acid
- 11.31
- pKa Basic
- 5.51
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7776 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7584 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7475 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7460 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7388 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7359 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7331 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7303 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7245 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7200 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7125 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7088 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 2 | 0.7023 |