Select a section from the left sidebar
Methyl stearate
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
-
Class: Lipid
- Subclass: Fatty Acid Ester
| Canonical Smiles | CCCCCCCCCCCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3 |
| InChIKey | HPEUJPJOZXNMSJ-UHFFFAOYSA-N |
| Formula | C19H38O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 298.51 |
| Rotatable Bonds | 16 |
| TPSA | 26.3 |
| LogP | 6.42 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 298.29 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Wedelia prostrata | Asteraceae | Plantae | 318064 |
| 2 | Escinops ellenbeckii | Asteraceae | Plantae | — |
| 3 | Acanthospermum hispidum | Asteraceae | Plantae | 182999 |
| 4 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Methyl stearate
112-61-8
Methyl octadecanoate
Stearic acid methyl ester
Methyl n-octadecanoate
Stearic acid, methyl ester
Metholene 2218
Kemester 9718
Kemester 9018
Emery 2218
N-Octadecanoic acid methyl ester
NSC 9418
HSDB 2901
UNII-8D4NXF3ZH7
EINECS 203-990-4
8D4NXF3ZH7
BRN 1786213
AI3-07960
NSC-9418
DTXSID2047640
EC 203-990-4
4-02-00-01216 (Beilstein Handbook Reference)
METHYL STEARATE (II)
METHYL STEARATE [II]
METHYL STEARATE (USP-RS)
METHYL STEARATE [USP-RS]
PASTELL M 180
DTXCID0027640
203-990-4
Octadecanoic acid, methyl ester
METHYLSTEARATE
Methyl-d3Stearate
MFCD00009005
OCTADECANOIC ACID,METHYL ESTER
Kemester 4516
Methyl ester of octadecanoic acid
N-Octadecanoic acid, methyl ester
WE(1:0/18:0)
Octadecanoic acid-methyl ester
Octadecanoic acid methyl ester
Methyl stearate (Standard)
C18 FAME
SCHEMBL39262
METHYL STEARATE [HSDB]
WLN: 17VO1
Methyl stearate, >=96%, FG
Methyl stearate, ~99% (GC)
CHEBI:69188
HY-B1934R
MSK1816
NSC9418
CS-D1357
HY-B1934
Methyl stearate, analytical standard
LMFA07010474
S5756
STL281377
AKOS015901560
FM74199
STEARIC ACID METHYL ESTER [MI]
AC-35013
BS-43767
SY027457
Methyl stearate [standard material for gc]
DB-003728
Octadecanoic acid methyl ester (FAME MIX)
NS00001076
S0080
S0312
G75931
Q27137527
6A62CF35-4D1C-47C0-8186-CAB436C59C3F
Methyl stearate, certified reference material, TraceCERT(R)
Methyl stearate, European Pharmacopoeia (EP) Reference Standard
Methyl stearate, United States Pharmacopeia (USP) Reference Standard
InChI=1/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H
- Hymete A, Rohloff J, et al. (2005). Acetylenic thiophenes from the roots of Escinops ellenbeckii from Ethiopia. Natural Product Research,2005,19(8),755-761. [View] [PubMed]
- 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]
- El-Mawla AMAA, Faraga SF, et al. (2011). Cinnamyl alcohols and methyl esters of fatty acids from Wedelia prostrata callus cultures. Natural Product Research,2011,25(1),45-52. [View] [PubMed]
- Mihigo SO, Masesane IB, et al. (2015). Preliminary GC-MS Profiling and Anti-bacterial activity Investigation of Tridax procumbensLinn. (Asteraceae). International Journal of Chemistry and Aquatic Sciences, 2015, 1(1), 55-64. [View]
Pubchem:
8201
Cas:
112-61-8
Gnps:
CCMSLIB00000216193
Zinc:
ZINC000067913216
Chebi:
69188
Nmrshiftdb2:
10009265
Metabolights:
MTBLC69188
Comptox:
DTXSID2047640
CPRiL:
409666
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.94
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.58
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.28
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.72
- Plasma Protein Binding
- 29.54
- 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
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.44
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.82
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.43
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.91
- 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
- 7.14
- Rat (Acute)
- 1.52
- Rat (Chronic Oral)
- 2.47
- Fathead Minnow
- 4.09
- 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
- 344.63
- Hydration Free Energy
- -0.7
- Log(D) at pH=7.4
- 5.75
- Log(P)
- 8.32
- Log S
- -6.5
- Log(Vapor Pressure)
- -4.97
- Melting Point
- 39.32
- pKa Acid
- 11.26
- pKa Basic
- 5.59
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7480 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7480 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7464 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7464 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7331 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7331 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7073 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7073 |