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N-hexacosanol
- Family: Plantae - Fagaceae
- Kingdom: Plantae
- Class: Fatty Alcohol
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCO |
|---|---|
| InChI | InChI=1S/C26H54O/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/h27H,2-26H2,1H3 |
| InChIKey | IRHTZOCLLONTOC-UHFFFAOYSA-N |
| Formula | C26H54O |
| HBA | 1 |
| HBD | 1 |
| MW | 382.72 |
| Rotatable Bonds | 24 |
| TPSA | 20.23 |
| LogP | 9.36 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 382.42 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
| 2 | Ficus bubu | Moraceae | Plantae | 378014 |
Showing of synonyms
N-hexacosanol
1-Hexacosanol
506-52-5
Hexacosan-1-ol
CERYL ALCOHOL
Hexacosyl alcohol
Cerylic alcohol
UNII-M7SD300NNB
M7SD300NNB
NSC 4058
NSC-4058
EINECS 208-044-4
DTXSID3027162
CHEBI:28415
HEXACOSANOL (USP-RS)
HEXACOSANOL [USP-RS]
DTXCID507162
HEXACOSANOL (CONSTITUENT OF SAW PALMETTO)
208-044-4
Hexacosanol
MFCD00002940
NSC4058
1-Hexacosanol 10 microg/mL in Methyl-tert-butyl ether
Cerylalkohol
SCHEMBL15830
LMFA05000002
AKOS015839859
HY-W127493
1-Hexacosanol, >=97% (capillary GC)
TS-10157
1-Hexacosanol, synthetic, >=97.0% (GC)
CS-0185721
H0342
NS00019402
C08381
T72543
Q4545790
HEXACOSANOL (CONSTITUENT OF SAW PALMETTO) [DSC]
Hexacosanol, United States Pharmacopeia (USP) Reference Standard
- Simões R, Miranda I, et al. (2021). Chemical composition of leaf cutin in six Quercus suber provenances. Phytochemistry, 2021, 181, 112570. [View] [PubMed]
- Mbosso ETJ, Kamdem ML, et al. (2015). In Vitro Evaluation of Antimicrobial and Antiproliferative Activities for Compounds Isolated from the Ficus Bubu Warb. (Moraceae) Fruits: Chemotaxonomic Significance. Drug Delivery Letters,2015, 5(2), 122-131. [View]
Pubchem:
68171
Cas:
506-52-5
Zinc:
ZINC000006920385
Kegg Ligand:
C08381
Chebi:
28415
Nmrshiftdb2:
60018850
Metabolights:
MTBLC28415
Comptox:
DTXSID3027162
CPRiL:
156601
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.29
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.6
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -4.03
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.7
- Plasma Protein Binding
- 35.84
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- 3.94
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.28
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.36
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.25
- 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
- 5.45
- Rat (Acute)
- 1.24
- Rat (Chronic Oral)
- 2.83
- Fathead Minnow
- 4.48
- 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
- 437.07
- Hydration Free Energy
- -2.96
- Log(D) at pH=7.4
- 7.08
- Log(P)
- 12.39
- Log S
- -6.67
- Log(Vapor Pressure)
- -8.76
- Melting Point
- 80.24
- pKa Acid
- 12.09
- pKa Basic
- 6.71
| 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 | 0.8150 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7499 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7429 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7284 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7278 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7247 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7245 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7198 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7189 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7187 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7158 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7131 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7131 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7104 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7023 |