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Octacosyl alcohol
- Family: Plantae - Dipterocarpaceae
- Kingdom: Plantae
- Class: Alcohol
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCO |
|---|---|
| InChI | InChI=1S/C28H58O/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/h29H,2-28H2,1H3 |
| InChIKey | CNNRPFQICPFDPO-UHFFFAOYSA-N |
| Formula | C28H58O |
| HBA | 1 |
| HBD | 1 |
| MW | 410.77 |
| Rotatable Bonds | 26 |
| TPSA | 20.23 |
| LogP | 10.14 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 410.45 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia helioscopia | Euphorbiaceae | Plantae | 154990 |
| 2 | Senecio burtoni | Asteraceae | Plantae | 18794 |
| 3 | Monotes kerstingii | Dipterocarpaceae | Plantae | 2029430 |
Showing of synonyms
Octacosyl alcohol
1-Octacosanol
Octacosanol
Octacosan-1-ol
557-61-9
Montanyl alcohol
Cluytyl alcohol
N-Octacosanol
OCTACOSANOL-1
Octanosol
NSC 10770
UNII-81I2215OVK
EINECS 209-181-2
NSC-10770
CHEBI:28243
81I2215OVK
68580-63-2
DTXSID1025803
NSC10770
OCTACOSANOL (MART.)
OCTACOSANOL [MART.]
DTXCID305803
DTXSID901019021
OCTACOSANOL (CONSTITUENT OF SAW PALMETTO)
209-181-2
Octacosyl
MFCD00044770
1-Octacosanol, 90%
OCTACOSANOL [MI]
OCTACOSANOL,95%
SCHEMBL16043
OCTACOSANOL [WHO-DD]
CHEMBL1951714
1-Octacosanol, >=99% (GC)
HY-N6811
NSC57768
LMFA05000003
NSC-57768
S5161
AKOS015839868
CCG-268780
CS-W011677
DB11220
FO26495
NCGC00274075-01
AS-14389
SY052221
DB-052790
NS00019613
O0199
C08387
F17671
SBI-0654045.0001
SR-01000944875
Q3631024
SR-01000944875-1
BRD-K03083257-001-01-6
OCTACOSANOL (CONSTITUENT OF SAW PALMETTO) [DSC]
O8N
- Fotso GW, Mogue Kamdem L, et al. (2019). Antimicrobial secondary metabolites from the stem barks and leaves of Monotes kerstingii Gilg (Dipterocarpaceae).. Fitoterapia,2019, 137, 104239. [View] [PubMed]
- Mohamed AH, Hegazy MF, et al. (2012). Euphorbia helioscopia: Chemical constituents and biological activities. International Journal of Phytopharmacology,2012,3(1),78-90. [View]
- Ndom JC (2023). Ultra-short pulses compression and supercontinuum generation in optical waveguides : cases of SMFs, SOI-waveguides and CS 2 -LCPCFs. PhD Thesis 2023, Faculty of Science, University of Yaounde I, Cameroon. [View]
Pubchem:
68406
Cas:
557-61-9
Gnps:
CCMSLIB00006436769
Zinc:
ZINC000008221075
Kegg Ligand:
C08387
Chebi:
28243
Nmrshiftdb2:
60018856
Metabolights:
MTBLC28243
Chembl:
CHEMBL1951714
Comptox:
DTXSID1025803
Drugbank:
DB11220
Pdb Ligand:
O8N
CPRiL:
66323
No scaffolds available.
Antibacterial
Antifungal
Absorption
- Caco-2 (logPapp)
- -5.31
- 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
- -4.11
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.79
- Plasma Protein Binding
- 37.65
- 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
- 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
- 3.71
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.2
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.35
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.33
- 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
- -1.91
- Rat (Acute)
- 1.29
- Rat (Chronic Oral)
- 2.91
- Fathead Minnow
- 4.57
- 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
- 456.39
- Hydration Free Energy
- -2.61
- Log(D) at pH=7.4
- 7.5
- Log(P)
- 13.45
- Log S
- -6.77
- Log(Vapor Pressure)
- -9.36
- Melting Point
- 83.35
- pKa Acid
- 12.31
- pKa Basic
- 6.73
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7575 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7575 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7305 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7305 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7134 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7134 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7009 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7009 |