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Monopalmitin
- Family: Plantae - Sapindaceae
- Kingdom: Fungi, Plantae
-
Class: Lipid
- Subclass: Fatty Ester
| Canonical Smiles | CCCCCCCCCCCCCCCC(=O)OCC(CO)O |
|---|---|
| InChI | InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 |
| InChIKey | QHZLMUACJMDIAE-UHFFFAOYSA-N |
| Formula | C19H38O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 330.51 |
| Rotatable Bonds | 17 |
| TPSA | 66.76 |
| LogP | 4.36 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 330.28 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Maesa lanceolata | Primulaceae | Plantae | 992730 |
| 2 | Rothmannia talbotii | Rubiaceae | Plantae | 1317881 |
| 3 | Xylaria sp | Xylariaceae | Fungi | 1715255 |
| 4 | Koelreuteria paniculata | Sapindaceae | Plantae | 43168 |
Showing of synonyms
Monopalmitin
542-44-9
1-Palmitoyl-rac-glycerol
1-Monopalmitin
GLYCERYL PALMITATE
2,3-dihydroxypropyl hexadecanoate
1-Palmitoylglycerol
19670-51-0
Glycerol 1-monopalmitate
Glycerol 1-palmitate
Glycerol 3-palmitate
1-Monopalmitoylglycerol
Palmitin, 1-mono-
2,3-Dihydroxypropyl palmitate
Alpha-Monopalmitin
DL-alpha-Palmitin
Hexadecanoic acid, 2,3-dihydroxypropyl ester
1-Monohexadecanoyl-rac-glycerol
.alpha.-Monopalmitin
1-hexadecanoyl-rac-glycerol
Palmitic acid .alpha.-monoglyceride
1-Glyceryl monohexadecanoate
Glyceryl 1-palmitate
Palmitic acid alpha-monoglyceride
26657-96-5
1-Glycerol hexadecanoate
NSC 404240
MG(16:0/0:0/0:0)[rac]
U9H9OM3S75
CHEBI:69081
NSC404240
NSC-404240
2,3-Dihydroxypropyl hexadecanoate(Chunks or pellets)
1-palmitoyl-glycerol
MG(16:0)
Glycerol 1-monohexadecanoate
Rac-1-Palmitoylglycerol
3-Palmitoyl-rac-glycerol
Rac-Glycerol 1-palmitate
Hexadecanoic acid, monoester with 1,2,3-propanetriol
UNII-U9H9OM3S75
MG 16:0
DL--Palmitin
Palmitin, 1-mono
(S)-2,3-Dihydroxypropyl palmitate
(1)-2,3-Dihydroxypropyl palmitate
EINECS 208-812-9
EINECS 243-218-3
EINECS 251-283-4
EINECS 268-083-8
D,L-alpha-Palmitin
(+-)-2,3-dihydroxypropyl palmitate
1-palmitoyl glycerol
Glycerol monopalmitate
1-hexadecanoylglycerol
Rac-alpha-monopalmitin
Rac-glyceryl palmitate
(+-)-2,3-Dihydroxypropyl hexadecanoate
1-Monopalmitate Glycerol
(+-)-alpha-monopalmitin
(+-)-glyceryl palmitate
DL-1-MONOPALMITIN
(+/-)-1-monopalmitin
Glycerol .alpha.-palmitate
Rac-1-monopalmitoylglycerol
EC 268-083-8
Glycerol alpha-Monopalmitate
Rac-glycerol 1-monopalmitate
SCHEMBL74863
(+-)--glycerol 1-palmitate
(+-)-1-monopalmitoylglycerol
DL-alpha-Palmitin, >=99%
(+-)-glycerol 1-monopalmitate
CHEMBL1078140
CHEBI:75811
DTXSID00891470
Rac-2,3-dihydroxypropyl palmitate
(.+/-.)-1-Hexadecanoylglycerol
BBA65796
BCP30618
MAG 16:0
LMGL01010001
MFCD00042734
Rac-palmitic acid alpha-monoglyceride
Rac-2,3-dihydroxypropyl hexadecanoate
AKOS015902112
(+/-)-1-HEXADECANOYLGLYCEROL
CCG-214232
FP26736
SB48400
(+-)-palmitic acid alpha-monoglyceride
(+/-)-1-O-HEXADECANOYLGLYCEROL
Hexadecanoic acid,3-dihydroxypropyl ester
NCGC00186665-01
AS-49753
DA-69564
Hexadecanoic acid 2,3-dihydroxypropyl ester
(.+/-.)-2,3-Dihydroxypropyl hexadecanoate
G0083
NS00010577
L10008
A870508
SR-05000002594
SR-05000002594-1
BRD-A80928489-001-01-0
Q27887716
Hexadecanoic acid, 2,3-dihydroxypropyl ester, (+/-)-
Hexadecanoic acid, 2,3-dihydroxypropyl ester, (A+/-)-
- Tegha HF, Jouda J-B, et al. (2021). A new chromene derivative and a new polyalcohol isolated from the fungus Xylaria sp. 111A associated with Garcinia polyantha leaves. Natural product communications, 2021, 16(1), 1-5. [View]
- Seumo AS, Nanfack ARD, et al. (2022). Alkenylbenzoquinones and other compounds from the fruit of Maesa lanceolata exhibited potent cytotoxic, antibacterial, and antiradical scavenging activities.. Natural product research,2022, 36(17), 4379-4387. [View] [PubMed]
- Mostafa A.E, El-Hela A.A, et al. (2016). New triterpenoidal saponins from Koelreuteria paniculata. Phytochemistry letters, 2016, 17, 213-218. [View] [PubMed]
- Donfack A, Tala M, et al. (2017). Rothtalazepane, A New Azepane from the Wood of Rothmannia talbotii (Rubiaceae). Natural Product Communications, 2017, 12(9), 1435 - 1436. [View]
Pubchem:
14900
Cas:
542-44-9
Chebi:
69081
Nmrshiftdb2:
60020036
Metabolights:
MTBLC69081
Chembl:
CHEMBL1078140
Comptox:
DTXSID00891470
CPRiL:
431355
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.24
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.75
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.56
- Plasma Protein Binding
- 18.08
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 6.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.6
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.12
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.18
- 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
- 5.6
- Rat (Acute)
- 1.32
- Rat (Chronic Oral)
- 2.74
- Fathead Minnow
- 3.92
- 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
- 394.99
- Hydration Free Energy
- -7.95
- Log(D) at pH=7.4
- 3.63
- Log(P)
- 6.1
- Log S
- -5.68
- Log(Vapor Pressure)
- -7.3
- Melting Point
- 56.74
- pKa Acid
- 9.8
- pKa Basic
- 5.09
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9464 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8916 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.8824 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.8622 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8202 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8092 |
| Glycogen synthase | P0A6U8 | GLGA_ECOLI | Escherichia coli | 3 | 0.7965 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7880 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 3 | 0.7866 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.7394 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7295 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7101 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7093 |