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Methyl 10-trans,12-cis-octadecadienoate
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Lipid
- Subclass: Omega-9-Fatty Acid
| Canonical Smiles | CCCCC/C=C\C=C\CCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9+ |
| InChIKey | KMXSXYSNZMSDFK-UQGDGPGGSA-N |
| Formula | C19H34O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 294.48 |
| Rotatable Bonds | 14 |
| TPSA | 26.3 |
| LogP | 5.97 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.74 |
| Exact Mass | 294.26 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Morella salicifolia | Myrtaceae | Plantae | 385014 |
Showing of synonyms
Methyl 10-trans,12-cis-octadecadienoate
21870-97-3
Methyl (10E,12Z)-octadeca-10,12-dienoate
(10E,12Z)-10,12-Octadecadienoic acid methyl ester
A64XK94MSS
T10,C12-cla methyl ester
(10E,12Z)-Methyl linoleate
Methyl linoleate, (10E,12Z)-
Methyl 10-trans-12-cis-linoleate
10-trans-12-cis-octadecadienoic acid methyl ester
10-trans,12-cis-Linoleic acid methyl ester
(10E,12Z)-MethylEster10,12-Octadecadienoate
10-trans,12-cis-Octadecadienoic acid methyl ester
Trans-10-cis-12-Octadecadienoic acid methyl ester
10(E),12(Z)-Conjugated linoleic acid methyl ester
10,12-Octadecadienoic acid, (10E,12Z)-, methyl ester
NSC707238
(10E,12Z)-Methyl Ester 10,12-Octadecadienoate
Trans-10, methyl ester
UNII-A64XK94MSS
SCHEMBL5670193
CHEMBL2004275
DTXSID401021873
Methyl-(e,z)-10,12-octadecadienoate
NSC-707238
METHYL-10tr,12c-OCTADECADIENOATE
PD077330
DB-220843
HY-116768
CS-0066483
Methyl (10e,12z)-10,12-octadecadienoate
Trans-10,cis-12 Octadecadienoic acid methyl ester
- Meniso BG, Boru AD, et al. (2019). Phytochemical investigation and evaluation of antimirobial activities of stem bark of Morella salicifolia. Bull. Chem. Soc. Ethiop. 2019, 33(2), 293-306. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.81
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.77
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.32
- Plasma Protein Binding
- 38.88
- 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
- 3.34
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.03
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.99
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.67
- 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
- 4.63
- Rat (Acute)
- 1.89
- Rat (Chronic Oral)
- 2.39
- Fathead Minnow
- 4.57
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 346.01
- Hydration Free Energy
- -1.54
- Log(D) at pH=7.4
- 4.69
- Log(P)
- 7.05
- Log S
- -5.33
- Log(Vapor Pressure)
- -4.96
- Melting Point
- 5.78
- pKa Acid
- 11.22
- pKa Basic
- 5.66
| 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 | 0.7782 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7545 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7535 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7524 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7489 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7482 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7462 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7406 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7388 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7328 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7271 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7225 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7202 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7194 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7192 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7187 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7148 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7132 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7085 |