Myristic acid - Compound Card

Myristic acid

Select a section from the left sidebar

Myristic acid

Structure
Zoomed Structure
  • Family: Plantae - Myrsinaceae
  • Kingdom: Fungi, Plantae
  • Class: Lipid
    • Subclass: Fatty Acid
Canonical Smiles CCCCCCCCCCCCCC(=O)O
InChI InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
InChIKey TUNFSRHWOTWDNC-UHFFFAOYSA-N
Formula C14H28O2
HBA 1
HBD 1
MW 228.38
Rotatable Bonds 12
TPSA 37.3
LogP 4.77
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 228.21
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Hyphaene thebaica Arecaceae Plantae 115479
2 Euphorbia helioscopia Euphorbiaceae Plantae 154990
3 Nigrospora sphaerica Trichosphaeriaceae Fungi 114231
4 Juniperus phoenicea Cupressaceae Plantae 61308
5 Escinops ellenbeckii Asteraceae Plantae —
6 Embelia schimperi Myrsinaceae Plantae 2595069

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]
  • Tessema EN, Neubert R, et al. (2018). Anthelmintic activity-guided fractionation and GC-MS analysis of extracts from Embelia schimperi fruits. International Journal of Applied Research in Natural Products,2018,11(1),11-16.. [View] [PubMed]
  • Nasri N, Tlili N, et al. (2011). Chemical compounds from Phoenician juniper berries (Juniperus phoenicea). Natural Product Research,2011,25(18),1733-1742. [View]
  • Mohamed AH, Hegazy MF, et al. (2012). Euphorbia helioscopia: Chemical constituents and biological activities. International Journal of Phytopharmacology,2012,3(1),78-90. [View]
  • Metwaly AM, Kadry HA, et al. (2014). Nigrosphaerin A a new isochromene derivative from the endophytic fungus Nigrospora sphaerica. Phytochemistry Letters,2014,7,1-5. [View]
  • Eldahshan OA, Ayoub NA, et al. (2008). Potential superoxide anion radical scavenging activity of doum palm (Hyphaene thebaica L.) leaves extract. Records of Natural Products,2008,2(3),83-93. [View]
Pubchem: 11005
Kegg Ligand: C06424
Chebi: 28875
Nmrshiftdb2: 60016322
Metabolights: MTBLC28875
Drugbank: DB08231
Pdb Ligand: MYR
Bindingdb: 50147581
CPRiL: 1849

No scaffolds available.

Anthelmintic

Absorption

Caco-2 (logPapp)
-4.79
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.0
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.62

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.07
Plasma Protein Binding
41.48
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
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
0.11
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.15
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.2
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.68
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
5.2
Rat (Acute)
1.35
Rat (Chronic Oral)
2.22
Fathead Minnow
3.92
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
318.04
Hydration Free Energy
-5.3
Log(D) at pH=7.4
3.09
Log(P)
6.07
Log S
-4.63
Log(Vapor Pressure)
-5.33
Melting Point
51.69
pKa Acid
4.85
pKa Basic
8.7
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.9862
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.9862
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 3 0.9446
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 3 0.9446
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7742
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7742
12-oxophytodienoate reductase 1 Q9XG54 OPR1_SOLLC Solanum lycopersicum 2 0.7425
12-oxophytodienoate reductase 1 Q9XG54 OPR1_SOLLC Solanum lycopersicum 2 0.7425
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7293
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7293
Geranylgeranyl pyrophosphate synthase BTS1 Q12051 GGPPS_YEAST Saccharomyces cerevisiae 2 0.7273
Geranylgeranyl pyrophosphate synthase BTS1 Q12051 GGPPS_YEAST Saccharomyces cerevisiae 2 0.7273
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7223
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7223
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7144
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7144
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7139
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7139
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7104
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7104
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7079
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7079
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7078
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7078

Download SDF