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Glyceryl-1-hexacosanoate
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Glyceride
- Subclass: Monoglycol Ester
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O |
|---|---|
| InChI | InChI=1S/C29H58O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)33-27-28(31)26-30/h28,30-31H,2-27H2,1H3 |
| InChIKey | QAJHAMGOPUEFRR-UHFFFAOYSA-N |
| Formula | C29H58O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 470.78 |
| Rotatable Bonds | 27 |
| TPSA | 66.76 |
| LogP | 8.27 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 470.43 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dichrostachys cinerea | Leguminosae/Fabaceae | Plantae | 196665 |
| 2 | Piptadenia africana | Leguminosae/Fabaceae | Plantae | 148720 |
| 3 | Senna alata | Leguminosae/Fabaceae | Plantae | 53923 |
Showing of synonyms
Glyceryl-1-hexacosanoate
Glyceryl hexacosanoate
127098-14-0
2,3-dihydroxypropyl hexacosanoate
Glycerylhexacosanoate
MG 26:0
DTXSID701299457
CFA09814
MAG 26:0
AKOS025287896
Hexacosanoic acid 2,3-dihydroxypropyl ester
- Fotso SC, Tadjong AT, et al. (2021). Chemical constituents and antimicrobial activities of some isolated compounds from the Cameroonian species of Senna alata ( Cassia alata L. Roxb synonym, The plant list 2013). (Leguminosae). Town Planning Review, 2021, 5, 37-43. [View]
- Mbaveng AT, Damen F, et al. (2019). Cytotoxicity of Crude Extract and Isolated Constituents of the Dichrostachys cinerea Bark towards Multifactorial Drug-Resistant Cancer Cells.. Evidence-based complementary and alternative medicine : eCAM,2019, 2019, 8450158. [View] [PubMed]
- Mbouangouere RN, Tane P, et al. (2007). Piptaderol From Piptadenia africana. African Journal of Traditional and Complementary Medicine, 2007, 4(3), 294-298. [View]
Pubchem:
14542802
Cas:
127098-14-0
No compound-protein relationship available.
No scaffolds available.
Antibacterial
Absorption
- Caco-2 (logPapp)
- -5.35
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.86
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.19
- Plasma Protein Binding
- 30.96
- 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
- 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
- 3.09
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.55
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.2
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.5
- 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
- -65.23
- Rat (Acute)
- 1.9
- Rat (Chronic Oral)
- 3.21
- Fathead Minnow
- 4.3
- 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
- 494.29
- Hydration Free Energy
- -2.97
- Log(D) at pH=7.4
- 5.54
- Log(P)
- 11.34
- Log S
- -6.56
- Log(Vapor Pressure)
- -10.29
- Melting Point
- 83.06
- pKa Acid
- 10.46
- pKa Basic
- 4.89
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9459 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8859 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.8798 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.8538 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8306 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8135 |
| Glycogen synthase | P0A6U8 | GLGA_ECOLI | Escherichia coli | 3 | 0.8047 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 3 | 0.7915 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7522 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7227 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 3 | 0.7053 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7016 |