Pentacosanoic acid - Compound Card

Pentacosanoic acid

Select a section from the left sidebar

Pentacosanoic acid

Structure
Zoomed Structure
  • Family: Plantae - Loranthaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)
InChIKey MWMPEAHGUXCSMY-UHFFFAOYSA-N
Formula C25H50O2
HBA 1
HBD 1
MW 382.67
Rotatable Bonds 23
TPSA 37.3
LogP 9.06
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 27
Formal Charge 0
Fraction CSP3 0.96
Exact Mass 382.38
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Ardisia kivuensis Myrsinaceae Plantae 13344
2 Agelanthus brunneus Loranthaceae Plantae 48922

Showing of synonyms

  • Thomas Wieland MK, Pantaleon A, et al. (2021). (‒)-Brunneusine, a new phenolic compound with antibacterial properties in aqueous medium from the leaves of Agelanthus brunneus (Engl.) Tiegh (LORANTHACEAE). Naturforsch C J Biosci, 2021,77(3-4),157-165. [View]
  • Nguekeu Y, Ndontsa B, et al. (2016). A New Alkenylmethylresorcinol from the Fruits of Ardisia kivuensis. Natural Product Communications, 2016, 11(5), 661-662. [View] [PubMed]
Pubchem: 10468
Chebi: 39420
Nmrshiftdb2: 60018619

No compound-protein relationship available.

No scaffolds available.

Antibacterial

Absorption

Caco-2 (logPapp)
-4.92
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.93
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.1

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.12
Plasma Protein Binding
47.29
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
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
1.05
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.78
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.25
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
3.61
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
5.34
Rat (Acute)
1.55
Rat (Chronic Oral)
2.77
Fathead Minnow
3.95
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
435.54
Hydration Free Energy
-2.84
Log(D) at pH=7.4
5.66
Log(P)
11.81
Log S
-5.58
Log(Vapor Pressure)
-9.0
Melting Point
89.49
pKa Acid
5.71
pKa Basic
8.39
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.9321

Download SDF