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14-methylpentadecanoic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Unsaturated Fatty Acid
| Canonical Smiles | CC(CCCCCCCCCCCCC(=O)O)C |
|---|---|
| InChI | InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18) |
| InChIKey | ZONJATNKKGGVSU-UHFFFAOYSA-N |
| Formula | C16H32O2 |
| HBA | 1 |
| HBD | 1 |
| MW | 256.43 |
| Rotatable Bonds | 13 |
| TPSA | 37.3 |
| LogP | 5.41 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 256.24 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
14-methylpentadecanoic acid
ISOPALMITIC ACID
Isohexadecanoic acid
32844-67-0
Pentadecanoic acid, 14-methyl-
IHU3LRR6SX
14-methyl-pentadecanoic acid
UNII-IHU3LRR6SX
EINECS 251-256-7
DTXSID9067726
CHEBI:84890
Isopalmitate
Iso-C16:0
DTXCID0038590
FA(i-16:0)
251-256-7
636-922-0
Zonjatnkkggvsu-uhfffaoysa-n
4669-02-7
14-methyl pentadecylic acid
14-Methylpentadecanoicacid
SCHEMBL398305
LMFA01020010
AKOS040734888
BS-1366
HY-W127484
PD164108
Isopalmitic acid, >=98% (capillary GC)
CS-0185712
NS00029361
Q27158155
Pubchem:
36247
Cas:
32844-67-0
Gnps:
CCMSLIB00004702046
Zinc:
ZINC000004557091
Chebi:
84890
Nmrshiftdb2:
60033910
Metabolights:
MTBLC84890
Comptox:
DTXSID9067726
CPRiL:
413956
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.79
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.1
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.66
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.19
- Plasma Protein Binding
- 43.35
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- 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
- -0.03
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.26
- 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
- 2.9
- 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
- 5.62
- Rat (Acute)
- 1.47
- Rat (Chronic Oral)
- 2.22
- 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
- 333.23
- Hydration Free Energy
- -4.64
- Log(D) at pH=7.4
- 3.32
- Log(P)
- 7.01
- Log S
- -4.77
- Log(Vapor Pressure)
- -5.49
- Melting Point
- 55.37
- pKa Acid
- 5.02
- pKa Basic
- 8.9
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.9831 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 3 | 0.9382 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7573 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7429 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7296 |
| 12-oxophytodienoate reductase 1 | Q9XG54 | OPR1_SOLLC | Solanum lycopersicum | 2 | 0.7142 |
| Geranylgeranyl pyrophosphate synthase BTS1 | Q12051 | GGPPS_YEAST | Saccharomyces cerevisiae | 2 | 0.7124 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7046 |