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Methyl octacosanoate
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Esther
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C29H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31-2/h3-28H2,1-2H3 |
| InChIKey | ZKHOYAKAFALNQD-UHFFFAOYSA-N |
| Formula | C29H58O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 438.78 |
| Rotatable Bonds | 26 |
| TPSA | 26.3 |
| LogP | 10.32 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 438.44 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Acanthospermum hispidum | Asteraceae | Plantae | 182999 |
Showing of synonyms
Methyl octacosanoate
55682-92-3
Methyl montanate
Octacosanoic acid, methyl ester
EINECS 259-754-6
82S906Z1UB
Montanic acid methyl ester
DTXSID60204204
DTXCID20126695
259-754-6
Octacosanoic acid methyl ester
UNII-82S906Z1UB
Montanic acid, methyl ester
SCHEMBL2349831
CHEBI:192290
MFCD00042896
AKOS015903301
Methyl octacosanoate, analytical standard
HY-141634
Octacosanoic acid methyl ester (FAME MIX)
CS-0182790
NS00033366
Q27269351
29684D9A-0749-4587-9B65-AA00AE9C4FC6
- 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:
41518
Cas:
55682-92-3
Zinc:
ZINC000085530556
Chebi:
192290
Nmrshiftdb2:
70036923
Comptox:
DTXSID60204204
CPRiL:
148998
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.13
- 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
- Substrate
- Skin Permeability
- -3.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.36
- Plasma Protein Binding
- 37.51
- 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
- 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
- 3.15
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.53
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.52
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.18
- 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
- -20.29
- Rat (Acute)
- 1.65
- Rat (Chronic Oral)
- 2.97
- Fathead Minnow
- 4.49
- 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
- 460.03
- Hydration Free Energy
- -2.82
- Log(D) at pH=7.4
- 7.79
- Log(P)
- 13.59
- Log S
- -6.89
- Log(Vapor Pressure)
- -8.6
- Melting Point
- 70.17
- pKa Acid
- 11.82
- pKa Basic
- 5.69
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.6995 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.6778 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.6378 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 2 | 0.6017 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.5975 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 2 | 0.5945 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 2 | 0.5879 |
| Retinol-binding protein 4 | P18902 | RET4_BOVIN | Bos taurus | 2 | 0.5797 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 1 | 0.5705 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 2 | 0.5492 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 1 | 0.5376 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 1 | 0.5249 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 1 | 0.5198 |
| N-acyl-aromatic-L-amino acid amidohydrolase (carboxylate-forming) | Q91XE4 | ACY3_MOUSE | Mus musculus | 1 | 0.5184 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 1 | 0.5140 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 1 | 0.5120 |
| Alanine aminotransferase | Q9P9M8 | Q9P9M8_9EURY | Pyrococcus furiosus | 1 | 0.5102 |
| diphosphomevalonate decarboxylase | Q9FD73 | Q9FD73_STAEP | Staphylococcus epidermidis | 1 | 0.5083 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 1 | 0.5064 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 1 | 0.5044 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 1 | 0.5039 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 1 | 0.5034 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 1 | 0.5016 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 1 | 0.5011 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 1 | 0.5011 |