Select a section from the left sidebar
Heneicosanoic acid methyl ester
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3 |
| InChIKey | AJRICDSAJQHDSD-UHFFFAOYSA-N |
| Formula | C22H44O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 340.59 |
| Rotatable Bonds | 19 |
| TPSA | 26.3 |
| LogP | 7.59 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 340.33 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
| 2 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
Heneicosanoic acid methyl ester
METHYL HENEICOSANOATE
Methyl henicosanoate
Methyl henicosaneate
Heneicosanoic acid, methyl ester
MN4YZ4KTG7
EINECS 227-994-0
METHYL N-HENEICOSANOATE
CHEBI:144356
DTXSID70209447
N-HENEICOSANOIC ACID METHYL ESTER
Methyl henicosaneic acid
Methyl henicosanoic acid
Methyl heneicosanoic acid
Henicosanoate methyl ester
Heneicosanoate methyl ester
DTXCID90131938
227-994-0
Ajricdsajqhdsd-uhfffaoysa-n
6064-90-0
MethylHeneicosanoate
Henicosanoic acid methyl ester
Heneicosanoic acid-methyl ester
MFCD00009345
UNII-MN4YZ4KTG7
Heneicosanoic acid methylester
SCHEMBL2259208
Heneicosanoic acid-methyl ester 10 microg/mL in Acetonitrile
AKOS015902951
AS-87554
Methyl heneicosanoate, analytical standard
DB-053680
HY-134126
CS-0138228
NS00034420
G85941
Q63391640
Methyl heneicosanoate, ~99% (capillary GC), crystalline
DD756147-0A3C-49EA-824F-44C57ADEE745
- 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]
- Ammar M.N, Ayoub A.N, et al. (2015). Phytochemical and Cytotoxic Studies of Rumex pictus Forssk. and Rumexvesicarius L.(Family Polygonaceae), Growing in Egypt. European Journal of Medicinal Plants, 2015, 10(3), 1-13. [View]
Pubchem:
22434
Cas:
6064-90-0
Zinc:
ZINC000070455482
Chebi:
144356
Nmrshiftdb2:
60077420
Metabolights:
MTBLC144356
Comptox:
DTXSID70209447
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.05
- 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
- Substrate
- Skin Permeability
- -3.42
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.98
- Plasma Protein Binding
- 31.63
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-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
- 4.28
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.74
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.49
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.05
- 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
- 7.51
- Rat (Acute)
- 1.55
- Rat (Chronic Oral)
- 2.63
- Fathead Minnow
- 4.26
- 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
- 380.11
- Hydration Free Energy
- -1.01
- Log(D) at pH=7.4
- 6.35
- Log(P)
- 9.89
- Log S
- -6.62
- Log(Vapor Pressure)
- -6.22
- Melting Point
- 49.94
- pKa Acid
- 11.35
- pKa Basic
- 5.66
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7756 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7690 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7601 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7464 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7355 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7279 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7264 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7250 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7164 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7035 |