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Heptadecanoic acid methyl ester
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3 |
| InChIKey | HUEBIMLTDXKIPR-UHFFFAOYSA-N |
| Formula | C18H36O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 284.48 |
| Rotatable Bonds | 15 |
| TPSA | 26.3 |
| LogP | 6.03 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 284.27 |
| 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
Heptadecanoic acid methyl ester
METHYL HEPTADECANOATE
1731-92-6
Methyl margarate
Heptadecanoic acid, methyl ester
Margaric acid methyl ester
41PZK7H0KL
EINECS 217-055-3
NSC 97364
NSC-97364
AI3-36453
DTXSID3061924
WE(1:0/17:0)
DTXCID1035525
217-055-3
MFCD00009001
N-Heptadecanoic acid methyl ester
Methylheptadecanoate
UNII-41PZK7H0KL
Heptadecanoic acid,methyl ester
Heptadecanoic acid-methyl ester
Formyl heptadecanoate
Methyl heptadecanoate, 95%
Methyl heptadecanoate, 99%
SCHEMBL346760
Methyl heptadecanoate, >=99%
Methyl heptadecanoate (Standard)
MSK1815
CHEBI:136920
ALBB-025070
HY-W004290R
NSC97364
LMFA07010473
AKOS015903907
CS-W004290
HY-W004290
AS-49344
DA-65390
Methyl heptadecanoate, analytical standard
SY038301
H0566
NS00025676
H10839
Methyl heptadecanoate, purum, >=95.0% (GC)
B6629AC7-DDCA-4BCF-AFB1-744D9D2EE8F5
Q24735110
Methyl heptadecanoate, certified reference material, TraceCERT(R)
- 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:
15609
Cas:
1731-92-6
Gnps:
CCMSLIB00005879258
Zinc:
ZINC000062238196
Chebi:
136920
Nmrshiftdb2:
60018617
Comptox:
DTXSID3061924
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.89
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.59
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.24
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.6
- Plasma Protein Binding
- 29.01
- 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
- 5.91
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.86
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.37
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.85
- 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
- 6.84
- Rat (Acute)
- 1.51
- Rat (Chronic Oral)
- 2.41
- Fathead Minnow
- 4.04
- 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
- 332.21
- Hydration Free Energy
- -0.76
- Log(D) at pH=7.4
- 5.57
- Log(P)
- 7.8
- Log S
- -6.45
- Log(Vapor Pressure)
- -4.54
- Melting Point
- 34.78
- pKa Acid
- 11.25
- pKa Basic
- 5.56
| 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 | 0.7715 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7286 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7215 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7193 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7034 |