1,26-dimethyl hexacosanedioate - Compound Card

1,26-dimethyl hexacosanedioate

Select a section from the left sidebar

1,26-dimethyl hexacosanedioate

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Glyceride
Canonical Smiles COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI InChI=1S/C28H54O4/c1-31-27(29)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28(30)32-2/h3-26H2,1-2H3
InChIKey JRSZACGIMLRVIK-UHFFFAOYSA-N
Formula C28H54O4
HBA 4
HBD 0
MW 454.74
Rotatable Bonds 25
TPSA 52.6
LogP 8.69
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 454.4
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Entada abyssinica Leguminosae/Fabaceae Plantae 204973

Showing of synonyms

  • Melong R, Kapche D, et al. (2014). A New Aggreceride Analogue and a Peltogynoid Isolated from the Stem Bark of Entada abyssinica (Fabaceae). Natural Product Communications, 2014, 9(10), 1499-1502. [View] [PubMed]
Pubchem: 14325561

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.0
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.870
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.94

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.030
Plasma Protein Binding
24.13
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-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
3.300
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.160
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.460
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.480
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
-37.060
Rat (Acute)
1.860
Rat (Chronic Oral)
3.150
Fathead Minnow
4.430
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
479.550
Hydration Free Energy
-2.720
Log(D) at pH=7.4
5.970
Log(P)
11.0
Log S
-6.95
Log(Vapor Pressure)
-8.43
Melting Point
76.03
pKa Acid
13.06
pKa Basic
5.59

No predicted protein targets found for this compound.

Download SDF