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Methyl (9E,12E)-octadeca-9,12-dienoate
- Family: Plantae - Boraginaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCC/C=C/C/C=C/CCCCCCCC(=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/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+ |
| InChIKey | WTTJVINHCBCLGX-ZDVGBALWSA-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 | Cordia batesii | Boraginaceae | Plantae | 1549838 |
Showing of synonyms
Methyl (9E,12E)-octadeca-9,12-dienoate
Methyl linolelaidate
2566-97-4
Methyl trans,trans-9,12-octadecadienoate
(9E,12E)-Methyl octadeca-9,12-dienoate
2462-85-3
Linolelaidic acid, methyl ester
Methyl octadeca-9,12-dienoate
9,12-Octadecadienoic acid, methyl ester, (9E,12E)-
Linolelaidic acid-methyl ester
JRB7ACQ5NW
MFCD00069997
(9E,12E)-9,12-Octadecadienoic acid methyl ester
9,12-Octadecadienoic acid, methyl ester, (E,E)-
Linolelaidic acid methyl ester
9,12-Octadecadienoicacid, methyl ester
11068-03-4
Methyl cis,cis-9,12-octadecadienoate
UNII-JRB7ACQ5NW
Linoelaidic acid methyl ester
UNII-11J6A3P924
9,12-Octadecadienoic acid, methyl ester
EINECS 219-560-4
EINECS 219-901-7
AI3-36451
Trans-Methyl linolelaidate
9,12-OCTADECADIENOIC ACID (Z,Z)-, METHYL ESTER, HYDROPEROXIDE
SCHEMBL813264
SCHEMBL813266
QSPL 074
DTXSID90880893
MSK1850
CHEBI:143581
CAA56697
TRANS,TRANS-METHYL LINOLEATE
9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester, hydroperoxide
STL477115
METHYL-9,12-OCTADECADIENOATE
AKOS015902997
11J6A3P924
HY-W053516
Methyl (E, E)-9,12-octadecadienoate
Methyl trans, trans-9,12-octadienoate
Methyl linolelaidate, analytical standard
METHYL (9E,12E)-OCTADECADIENOATE
Methyl 9-trans-12-trans-octadecadienoate
(9E,12E)-Methyloctadeca-9,12-dienoate
Methyl (9E,12E)-9,12-octadecadienoate
DB-257880
CS-0046123
M2307
Methyl (9E,12E)-9,12-octadecadienoate #
Methyl linolelaidate, >=99% (GC), liquid
NS00076545
T72179
Trans-9,12-Octadecadienoic acid, methyl ester
9,2-Octadecadienoic acid, methyl ester, (E,E)-
A902172
METHYL OCTADECA-TRANS-9-TRANS-12-DIENOATE
Trans,trans-9,12-Octadecadienoic Acid Methyl Ester
Trans,trans-octadeca-9,12-dienoic acid methyl ester
Q27281652
TRANS-9,TRANS-12-OCTADECADIENOIC ACID METHYL ESTER
Trans-9,12-Octadecadienoic acid methyl ester 10 mg/mL in heptane
Pubchem:
5362793
Cas:
2566-97-4
Zinc:
ZINC000003875777
Chebi:
143581
Nmrshiftdb2:
60019356
Comptox:
DTXSID90880893
CPRiL:
10830
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.78
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.8
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.24
- Plasma Protein Binding
- 39.76
- 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
- 3.42
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.1
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.91
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.81
- 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
- 4.76
- Rat (Acute)
- 1.66
- Rat (Chronic Oral)
- 2.36
- Fathead Minnow
- 4.86
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 343.86
- Hydration Free Energy
- -1.36
- Log(D) at pH=7.4
- 4.71
- Log(P)
- 7.0
- Log S
- -5.46
- Log(Vapor Pressure)
- -4.83
- Melting Point
- -12.87
- pKa Acid
- 10.54
- pKa Basic
- 5.96
| 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 | 0.8418 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7789 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7585 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7404 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7330 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7210 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7201 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7185 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7170 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7140 |