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11-eicosanoic acid methyl ester
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Lipid
- Subclass: Fatty Acid Ester
| Canonical Smiles | CCCCCCCC/C=C/CCCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10+ |
| InChIKey | RBKMRGOHCLRTLZ-ZHACJKMWSA-N |
| Formula | C21H40O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 324.55 |
| Rotatable Bonds | 17 |
| TPSA | 26.3 |
| LogP | 6.98 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 324.3 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Escinops ellenbeckii | Asteraceae | Plantae | — |
Showing of synonyms
11-eicosanoic acid methyl ester
Methyl cis-icos-11-enoate
EINECS 219-226-8
2390-09-2
219-226-8
METHYL TRANS-11-EICOSENOATE
69119-90-0
11-Eicosenoic acid, methyl ester
Methyl (E)-icos-11-enoate
(Z)-Methyl icos-11-enoate
11-eicosenoic acid methyl ester
3946-08-5
Methyl (11E)-11-icosenoate
SCHEMBL2189519
Methyl (11E)-11-eicosenoate
RBKMRGOHCLRTLZ-ZHACJKMWSA-N
DTXSID701346307
Methyl (11E)-11-icosenoate #
Trans-11-Eicosenoic acid methyl ester
Q63399176
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.0
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.65
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.66
- Plasma Protein Binding
- 33.7
- 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
- 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
- 3.65
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.07
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.3
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.42
- 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
- 6.14
- Rat (Acute)
- 1.71
- Rat (Chronic Oral)
- 2.49
- Fathead Minnow
- 4.54
- 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
- 370.65
- Hydration Free Energy
- -1.04
- Log(D) at pH=7.4
- 5.43
- Log(P)
- 8.54
- Log S
- -6.01
- Log(Vapor Pressure)
- -5.61
- Melting Point
- 19.35
- pKa Acid
- 11.08
- pKa Basic
- 5.93
| 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 | 0.7779 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7779 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7197 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7197 |