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N-octacosanoic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Lipid
- Subclass: Saturated Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30) |
| InChIKey | UTOPWMOLSKOLTQ-UHFFFAOYSA-N |
| Formula | C28H56O2 |
| HBA | 1 |
| HBD | 1 |
| MW | 424.75 |
| Rotatable Bonds | 26 |
| TPSA | 37.3 |
| LogP | 10.23 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 424.43 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
| 2 | Ocimum kilimandscharicum | Lamiaceae | Plantae | 1224218 |
Showing of synonyms
N-octacosanoic acid
OCTACOSANOIC ACID
506-48-9
Montanic acid
Octacosoic acid
Octacosoate
Octacosansaeure
UNII-4BKL1A0KJY
Octaeicosanoic acid
Octacosancarbonsaeure
1-octacosanoic acid
N-octaeicosanoic acid
CHEBI:31001
MONTAN ACID ESTER
EINECS 208-041-8
Octacosanoic acid,synthetic
NSC 407311
NSC-407311
C28:0
CH3-[CH2]26-COOH
DTXSID2075051
FA 28:0
CH3-(CH2)26-COOH
N-Octaeicosanoate
DTXCID7040863
Utopwmolskoltq-uhfffaoysa-n
MFCD00002812
4BKL1A0KJY
N-octacosanoate
Octacosanoicacid
SCHEMBL49866
CHEMBL2261064
HY-N8425
LMFA01010028
NSC407311
AKOS015892943
Octacosanoic acid, synthetic, >=98%
DB-255857
CS-0144141
M1342
NS00013426
A12581
C21933
Q911196
03D7DC3A-50B1-4BBA-9AF7-C86F38E231A2
Octacosanoic acid, puriss., synthetic, >=98.5% (GC)
- Simões R, Miranda I, et al. (2021). Chemical composition of leaf cutin in six Quercus suber provenances. Phytochemistry, 2021, 181, 112570. [View] [PubMed]
- Makenzi AM, Manguro LOA, et al. (2019). Chemical constituents of Ocimum kilimandscharicum Guerke acclimatized in Kakamega forest, Kenya. Bull. Chem. Soc. Ethiop. 2019, 33(3), 527-539. [View]
Pubchem:
10470
Cas:
506-48-9
Gnps:
CCMSLIB00000425124
Zinc:
ZINC000006920382
Chebi:
31001
Nmrshiftdb2:
60019243
Metabolights:
MTBLC31001
Chembl:
CHEMBL2261064
Comptox:
DTXSID2075051
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.95
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.93
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.22
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.26
- Plasma Protein Binding
- 49.23
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Non-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
- 1.34
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.67
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.19
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 3.94
- 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
- Toxic
- T. Pyriformis
- -7.33
- Rat (Acute)
- 1.63
- Rat (Chronic Oral)
- 2.88
- Fathead Minnow
- 4.08
- 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
- 468.59
- Hydration Free Energy
- -3.08
- Log(D) at pH=7.4
- 6.32
- Log(P)
- 13.4
- Log S
- -5.73
- Log(Vapor Pressure)
- -9.97
- Melting Point
- 92.98
- pKa Acid
- 6.14
- pKa Basic
- 8.33
| 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 | 0.7677 |