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Ethyl octadecanoate
- Family: Plantae - Acanthaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCCC(=O)OCC |
|---|---|
| InChI | InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3 |
| InChIKey | MVLVMROFTAUDAG-UHFFFAOYSA-N |
| Formula | C20H40O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 312.54 |
| Rotatable Bonds | 17 |
| TPSA | 26.3 |
| LogP | 6.81 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 312.3 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eremomastax speciosa | Acanthaceae | Plantae | 37794 |
Showing of synonyms
Ethyl octadecanoate
ETHYL STEARATE
Stearic acid ethyl ester
Octadecanoic acid, ethyl ester
Dicyclohexylammonium sulfate
NSC 8919
EINECS 203-887-4
UNII-C64RTC734W
BRN 1788183
C64RTC734W
AI3-01781
NSC-8919
Radia 7185
DTXSID5059406
ETHYL STEARATE [USP-RS]
CHEBI:84936
ETHYL OCTADECANOATE [FHFI]
4-02-00-01218 (Beilstein Handbook Reference)
STEARIC ACID ETHYL ESTER [MI]
ETHYL STEARATE (USP-RS)
Octadecanoic acid ethyl ester
ETHYL STEARATE [INCI]
DTXCID5033202
203-887-4
Mvlvmroftaudag-uhfffaoysa-n
111-61-5
Ethyl n-octadecanoate
Stearic acid, ethyl ester
FEMA No. 3490
MFCD00009006
Octadecanoic acid-ethyl ester
Ethyl-stearate
Ethyloctadecanoate
Ethyl ocatadecanoate
Ethyl stearate, >=97%
Dicyclohexylammonium sulphate
SCHEMBL24287
Octacecanoic acid, ethy ester
QSPL 077
QSPL 080
QSPL 085
QSPL 088
QSPL 132
FEMA 3490
NSC8919
HMS3650O05
Ethyl stearate, analytical standard
Ethyl octadecanoate (ethyl stearate)
LMFA07010883
AKOS004910332
CS-W014525
Ethyl stearate, 1mg/ml in Acetonitrile
HY-W013809
Ethyl stearate, >=99% (capillary GC)
BS-42291
NS00012462
S0079
S0365
D92247
Ethyl stearate, Vetec(TM) reagent grade, 97%
SR-01000946815
Q9344811
SR-01000946815-1
Ethyl stearate, United States Pharmacopeia (USP) Reference Standard
- Eve MO, Alfred TN, et al. (2020). Chemical constituents of Erememostax speciosa (HOCHST.) cufod leaves and its cytotoxic potential on NIH-3T3 cells. Bulletin of the Chemical Society of Ethiopia,2020,34(3),634-640. [View]
Pubchem:
8122
Cas:
111-61-5
Zinc:
ZINC000064858945
Chebi:
84936
Nmrshiftdb2:
60019682
Metabolights:
MTBLC84936
Comptox:
DTXSID5059406
CPRiL:
19700
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.97
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.63
- 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)
- 1.75
- Plasma Protein Binding
- 33.82
- 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
- 5.65
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.76
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.39
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.92
- 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
- 7.19
- Rat (Acute)
- 1.49
- Rat (Chronic Oral)
- 2.41
- Fathead Minnow
- 4.13
- 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
- 350.3
- Hydration Free Energy
- -0.65
- Log(D) at pH=7.4
- 5.96
- Log(P)
- 8.74
- Log S
- -6.55
- Log(Vapor Pressure)
- -5.2
- Melting Point
- 31.17
- pKa Acid
- 11.29
- pKa Basic
- 5.75
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8776 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 3 | 0.8600 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7832 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7629 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7614 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7544 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7528 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7512 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 2 | 0.7506 |
| Alanine aminotransferase | Q9P9M8 | Q9P9M8_9EURY | Pyrococcus furiosus | 2 | 0.7498 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7493 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7486 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7478 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7418 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7407 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7393 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7372 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7360 |
| Dual specificity mitogen-activated protein kinase kinase 1 | Q02750 | MP2K1_HUMAN | Homo sapiens | 2 | 0.7318 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 2 | 0.7311 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7302 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 2 | 0.7292 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7288 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7285 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7281 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7265 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7244 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7242 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7218 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7163 |
| Pyrrolysine--tRNA ligase | Q8PWY1 | PYLS_METMA | Methanosarcina mazei | 2 | 0.7121 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7081 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 2 | 0.7058 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7051 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7027 |