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2',3'-dihydroxypropyltetraeicosanoate
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae, Animalia
-
Class: Lipid
- Subclass: Fatty Acid Ester
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O |
|---|---|
| InChI | InChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h26,28-29H,2-25H2,1H3 |
| InChIKey | KIWLCEXSSGNBJU-UHFFFAOYSA-N |
| Formula | C27H54O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 442.73 |
| Rotatable Bonds | 25 |
| TPSA | 66.76 |
| LogP | 7.48 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 442.4 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Apis mellifera | Apidae | Animalia | — |
| 2 | Dacryodes edulis | Burseraceae | Plantae | 246365 |
| 3 | Monotes kerstingii | Dipterocarpaceae | Plantae | 2029430 |
| 4 | Acacia polyacantha | Leguminosae/Fabaceae | Plantae | 875646 |
| 5 | Inga edulis Mart | Leguminosae/Fabaceae | Plantae | 690231 |
| 6 | Newtonia griffoniana | Leguminosae/Fabaceae | Plantae | 148736 |
Showing of synonyms
2',3'-dihydroxypropyltetraeicosanoate
118605-21-3
2,3-DIHYDROXYPROPYL TETRACOSANOATE
Tetracosanoic acid, 2,3-dihydroxypropyl ester
MG 24:0
1-lignoceroylglycerol
1-tetracosanoylglycerol
1-acylglycerol 24:0
Glyceryl-1-tetracosanoate
1-O-(tetracosanoyl)glycerol
SCHEMBL4427359
2,3-dihydroxypropyltetracosanoate
DTXSID30561457
CHEBI:142505
MAG 24:0
- Kinyok MJ, Bonnet S, et al. (2017). A new flavanolignan and a new alkane from the Stem bark of Newtonia griffoniana.. Natural product research,2017, 31(19), 2233-2238. [View] [PubMed]
- Tamfu AN, Sawalda M, et al. (2020). A new isoflavonol and other constituents from Cameroonian propolis and evaluation of their anti-inflammatory, antifungal and antioxidant potential.. Saudi journal of biological sciences,2020, 27(6), 1659-1666. [View] [PubMed]
- 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]
- Ashu FA, Na-Iya J, et al. (2020). Antistaphylococcal Activity of Extracts, Fractions, and Compounds of Acacia polyacantha Wild (Fabaceae).. Evidence-based complementary and alternative medicine : eCAM,2020, 2020, 2654247. [View] [PubMed]
- Dongmo KJJ, Tali MBT, et al. (2023). In vitro antiplasmodial activity and toxicological profile of extracts, fractions and chemical constituents of leaves and stem bark from Dacryodes edulis (Burseraceae).. BMC complementary medicine and therapies,2023, 23(1), 211. [View] [PubMed]
- Tchuenmogne AMT, Donfack EV, et al. (2013). Ingacamerounol, A New Flavonol and Other Chemical Constituents from Leaves and Stem Bark of Inga edulis Mart. Bulletin of the Korean Chemical Society, 2013, 34(12), 3859–3862. [View]
Pubchem:
14542801
Cas:
118605-21-3
Chebi:
142505
Nmrshiftdb2:
60024638
Metabolights:
MTBLC142505
Comptox:
DTXSID30561457
No compound-protein relationship available.
No scaffolds available.
Anti-plasmodial
Antistaphylococcal
Absorption
- Caco-2 (logPapp)
- -5.38
- 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
- -3.42
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.1
- Plasma Protein Binding
- 28.14
- 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
- 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
- 3.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.57
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.21
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.46
- 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
- -19.04
- Rat (Acute)
- 1.82
- Rat (Chronic Oral)
- 3.12
- Fathead Minnow
- 4.18
- 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
- 476.35
- Hydration Free Energy
- -3.72
- Log(D) at pH=7.4
- 5.14
- Log(P)
- 10.29
- Log S
- -6.48
- Log(Vapor Pressure)
- -9.7
- Melting Point
- 78.19
- pKa Acid
- 10.29
- pKa Basic
- 4.94
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9467 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8846 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.8701 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.8578 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8103 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8059 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8013 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 3 | 0.7908 |