Methyl palmitate - Compound Card

Methyl palmitate

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Methyl palmitate

Structure
Zoomed Structure
  • Family: Plantae - Myrtaceae
  • Kingdom: Plantae
  • Class: Lipid
    • Subclass: Fatty Acid Ester
Canonical Smiles CCCCCCCCCCCCCCCC(=O)OC
InChI InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
InChIKey FLIACVVOZYBSBS-UHFFFAOYSA-N
Formula C17H34O2
HBA 2
HBD 0
MW 270.46
Rotatable Bonds 14
TPSA 26.3
LogP 5.64
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 19
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 270.26
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Crinum augustum Amaryllidaceae Plantae 16055
2 Chrysanthemum macrocarpum Asteraceae Plantae 13422
3 Wedelia prostrata Asteraceae Plantae 318064
4 Escinops ellenbeckii Asteraceae Plantae —
5 Morella salicifolia Myrtaceae Plantae 385014

Showing of synonyms

  • Hymete A, Rohloff J, et al. (2005). Acetylenic thiophenes from the roots of Escinops ellenbeckii from Ethiopia. Natural Product Research,2005,19(8),755-761. [View] [PubMed]
  • El-Hafiz MAA. (1991). Aliphatic hydroxyketones from Crinum augustum. Phytochemistry,1991,30(9),3127-3129. [View]
  • El-Mawla AMAA, Faraga SF, et al. (2011). Cinnamyl alcohols and methyl esters of fatty acids from Wedelia prostrata callus cultures. Natural Product Research,2011,25(1),45-52. [View] [PubMed]
  • Boutaghane N, Kabouche A, et al. (2008). Composition of the essential oil of Chrysanthemum macrocarpum from Algeria. Chemistry of Natural Compounds,2008,44(6),817-818. [View]
  • Meniso BG, Boru AD, et al. (2019). Phytochemical investigation and evaluation of antimirobial activities of stem bark of Morella salicifolia. Bull. Chem. Soc. Ethiop. 2019, 33(2), 293-306. [View]
Pubchem: 8181
Kegg Ligand: C16995
Chebi: 69187
Nmrshiftdb2: 60018606
Metabolights: MTBLC69187
CPRiL: 34785

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.84
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.57
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.2

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.47
Plasma Protein Binding
28.31
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
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
6.45
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.89
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.32
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.77
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
6.51
Rat (Acute)
1.51
Rat (Chronic Oral)
2.35
Fathead Minnow
3.99
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
319.23
Hydration Free Energy
-0.86
Log(D) at pH=7.4
5.37
Log(P)
7.27
Log S
-6.37
Log(Vapor Pressure)
-4.07
Melting Point
29.63
pKa Acid
11.26
pKa Basic
5.53
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7758
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7758
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7544
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7544
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7392
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7392
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 2 0.7198
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 2 0.7198
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7182
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7182
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7178
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7178
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7165
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7165
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7164
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7164
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7113
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7113
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7073
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7073
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 2 0.7023
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 2 0.7023

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