Palmitic acid - Compound Card

Palmitic acid

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Palmitic acid

Structure
Zoomed Structure
  • Family: Plantae - Tamaricaceae
  • Kingdom: Fungi, Plantae
  • Class: Lipid
    • Subclass: Fatty Acid
Canonical Smiles CCCCCCCCCCCCCCCC(=O)O
InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKey IPCSVZSSVZVIGE-UHFFFAOYSA-N
Formula C16H32O2
HBA 1
HBD 1
MW 256.43
Rotatable Bonds 14
TPSA 37.3
LogP 5.55
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 256.24
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Crinum augustum Amaryllidaceae Plantae 16055
2 Hyphaene thebaica Arecaceae Plantae 115479
3 Diplotaxis harra Cruciferae-Brassicaceea Plantae 308281
4 Erucaria microcarpa Cruciferae-Brassicaceea Plantae 1078594
5 Euphorbia helioscopia Euphorbiaceae Plantae 154990
6 Foeniculum vulgare Apiaceae Plantae 2849586
7 Nigrospora sphaerica Trichosphaeriaceae Fungi 114231
8 Ulva lactuca Ulvaceae Plantae 63410
9 Apium graveolens Apiaceae Plantae 4045
10 Juniperus phoenicea Cupressaceae Plantae 61308
11 Mkilua fragrans Annonaceae Plantae 49754
12 Escinops ellenbeckii Asteraceae Plantae —
13 Vernonia galamensis Asteraceae Plantae 83960
14 Embelia schimperi Myrsinaceae Plantae 2595069
15 Tamarix boveana Tamaricaceae Plantae 1671403

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]
  • 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]
  • Hashem FA, Saleh MM (1999). Antimicrobial components of some cruciferae plants (Diplotaxis harra Forsk. and Erucaria microcarpa Boiss.).. Phytotherapy Research,1999,13(4),329-332. [View]
  • Baraza LD, Nkunya MH, et al. (2006). C18 tetraynoic fatty acids and essential oil composition of Mkilua fragrans. Natural Product Research,2006,20(2),187-193. [View] [PubMed]
  • Saïdana D, Mahjoub M.A, et al. (2008). Chemical Composition and antimicrobial activity of volatile compounds of Tamarix boveana. Microbiol Res,2008,163(4),445-55. [View] [PubMed]
  • Zoubiri S, Baaliouamer A, et al. (2014). Chemical composition and larvicidal activity of Algerian Foeniculum vulgare seed essential oil. Arabian Journal of Chemistry,2014,7,480-485. [View]
  • 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]
  • Bedemo B, Fiseha A, et al. (2006). Phytochemical investigation on the seeds of Vernonia galamensis. M.Sc. Thesis-1, Addis Ababa University, Ethiopia,2006. [View] [PubMed]
  • 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]
  • El Ashry ESH, Rahman AU, et al. (2011). Studies on the constituents of the green alga Ulva lactuca. Chemistry of Natural Compounds,2011,47(3),335-338. [View]
  • MacLeod AJ, MacLeod G, et al. (1988). Volatile aroma constituents of celery. Phytochemistry,1988,27(2),373-375. [View]
Pubchem: 985
Kegg Ligand: C00249
Chebi: 15756
Nmrshiftdb2: 60018539
Metabolights: MTBLC15756
Drugbank: DB03796
Pdb Ligand: PLM
Bindingdb: 50152850
CPRiL: 2591

No scaffolds available.

Anthelmintic

Absorption

Caco-2 (logPapp)
-4.83
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
-2.7

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.25
Plasma Protein Binding
42.74
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
-0.07
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.09
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.21
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.78
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
5.94
Rat (Acute)
1.32
Rat (Chronic Oral)
2.32
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
341.62
Hydration Free Energy
-4.93
Log(D) at pH=7.4
3.62
Log(P)
7.1
Log S
-5.06
Log(Vapor Pressure)
-5.98
Melting Point
66.39
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 0.9734
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.9734
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 3 0.8202
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 3 0.8202
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7760
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7760
12-oxophytodienoate reductase 1 Q9XG54 OPR1_SOLLC Solanum lycopersicum 2 0.7525
12-oxophytodienoate reductase 1 Q9XG54 OPR1_SOLLC Solanum lycopersicum 2 0.7525
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7357
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7357
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7136
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7136
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7089
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7089
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7032
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7032

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