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Trans-palmitoleic acid
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
-
Class: Lipid
- Subclass: Unsaturated Fatty Acid
| Canonical Smiles | CCCCCC/C=C/CCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ |
| InChIKey | SECPZKHBENQXJG-BQYQJAHWSA-N |
| Formula | C16H30O2 |
| HBA | 1 |
| HBD | 1 |
| MW | 254.41 |
| Rotatable Bonds | 13 |
| TPSA | 37.3 |
| LogP | 5.33 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.81 |
| Exact Mass | 254.22 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Juniperus phoenicea | Cupressaceae | Plantae | 61308 |
Showing of synonyms
Trans-palmitoleic acid
PALMITELAIDIC ACID
10030-73-6
9-Hexadecenoic acid, (9E)-
(E)-hexadec-9-enoic acid
Trans-9-hexadecenoic acid
9-trans-hexadecenoic acid
9E-hexadecenoic acid
(9E)-Hexadec-9-enoic acid
9-Hexadecenoic acid, (E)-
T-9-hexadecenoic acid
Trans-9-palmitoleic acid
UNII-65DJ825A3Z
DTXSID7021603
CHEBI:59265
AI3-36444
65DJ825A3Z
(9E)-hexadecenoic acid
(E)-9-hexadecenoicacid
C16:1n-7
DTXCID501603
PALMITOLEIC ACID, (E)-
Trans-Delta(9)-hexadecenoic acid
T-16:1D9
680-560-6
9-HEXADECENOIC ACID
2091-29-4
Hexadec-9-enoic acid
(E)-9-Hexadecenoic acid
(9E)-9-Hexadecenoic acid
Palmitolinoleic acid
Trans-9-Hexadecenoate
CAS-10030-73-6
Cis-.delta.9-Hexadecenoic acid
NSC277452
T-9-Hexadecenoate
9-trans-Hexadecenoate
(E)-Palmitoleic acid
(E)-9-Hexadecenoate
(9E)-9-Hexadecenoate
16:1 omega-7
SCHEMBL33311
C16:1 (trans-9) acid
SCHEMBL154754
(9E)-9-Hexadecenoic acid #
CHEMBL3182018
CHEBI:72004
HY-N2341
Tox21_202178
Tox21_302976
LMFA01030057
AKOS015893003
CS-6346
NCGC00249181-01
NCGC00256330-01
NCGC00259727-01
AS-76823
BP-40876
DA-76564
NS00077091
G77798
Q27139858
Q27888066
- Nasri N, Tlili N, et al. (2011). Chemical compounds from Phoenician juniper berries (Juniperus phoenicea). Natural Product Research,2011,25(18),1733-1742. [View]
Pubchem:
5282745
Cas:
10030-73-6
Gnps:
CCMSLIB00004684133
Zinc:
ZINC000014881154
Chebi:
59265
Nmrshiftdb2:
60018590
Chembl:
CHEMBL3182018
Comptox:
DTXSID7021603
CPRiL:
435886
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.77
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.11
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.74
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.17
- Plasma Protein Binding
- 44.69
- 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
- -0.75
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.39
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.85
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.2
- 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
- 4.6
- Rat (Acute)
- 1.43
- Rat (Chronic Oral)
- 2.24
- Fathead Minnow
- 3.92
- 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
- 340.9
- Hydration Free Energy
- -5.0
- Log(D) at pH=7.4
- 2.87
- Log(P)
- 6.53
- Log S
- -4.15
- Log(Vapor Pressure)
- -5.64
- Melting Point
- 43.23
- pKa Acid
- 4.95
- pKa Basic
- 8.83
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.9933 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.9933 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 3 | 0.9762 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 3 | 0.9762 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 3 | 0.9117 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 3 | 0.9117 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.8311 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.8311 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7754 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7754 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.7586 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.7586 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7559 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7559 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7432 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7432 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7379 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7379 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7371 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7371 |
| Glutamate receptor ionotropic, kainate 1 | P22756 | GRIK1_RAT | Rattus norvegicus | 2 | 0.7356 |
| Glutamate receptor ionotropic, kainate 1 | P22756 | GRIK1_RAT | Rattus norvegicus | 2 | 0.7356 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7351 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7351 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7308 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7308 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7225 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7225 |
| 12-oxophytodienoate reductase 1 | Q9XG54 | OPR1_SOLLC | Solanum lycopersicum | 2 | 0.7197 |
| 12-oxophytodienoate reductase 1 | Q9XG54 | OPR1_SOLLC | Solanum lycopersicum | 2 | 0.7197 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7175 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7175 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7149 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7149 |
| Pyrrolysine--tRNA ligase | Q8PWY1 | PYLS_METMA | Methanosarcina mazei | 2 | 0.7143 |
| Pyrrolysine--tRNA ligase | Q8PWY1 | PYLS_METMA | Methanosarcina mazei | 2 | 0.7143 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7128 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7128 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7081 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7081 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7062 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7062 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7048 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7048 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7012 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7012 |