Cosanyl octadecanoate - Compound Card

Cosanyl octadecanoate

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Cosanyl octadecanoate

Structure
Zoomed Structure
  • Family: Animalia - Xeniidae
  • Kingdom: Animalia
  • Class: Lipid
    • Subclass: Fatty Acid Ester
Canonical Smiles CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChI InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3
InChIKey SOCXDNMHDNVKIL-UHFFFAOYSA-N
Formula C38H76O2
HBA 2
HBD 0
MW 565.02
Rotatable Bonds 35
TPSA 26.3
LogP 13.83
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 40
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 564.58
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Heteroxenia ghardaqensis Alcyoniidae Animalia 859395
2 Heteroxenia ghardaqensis Xeniidae Animalia 859395

Showing of synonyms

  • Abdel-Razik AF, Nassar MI, et al. (2015). A new cytotoxic ceramide from Heteroxenia ghardaqensis and protective effect of chloroform extract against cadmium toxicity in rats. Arabian Journal of Chemistry,2015,in press. [View]
Pubchem: 89703
Nmrshiftdb2: 60020262

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.99
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.71
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.77

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.54
Plasma Protein Binding
52.62
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
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
2.72
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.26
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
2.48
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.2
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
Toxic
T. Pyriformis
-2489.14
Rat (Acute)
1.71
Rat (Chronic Oral)
3.3
Fathead Minnow
12.83
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
445.16
Hydration Free Energy
-2.88
Log(D) at pH=7.4
9.9
Log(P)
18.09
Log S
-7.34
Log(Vapor Pressure)
-9.47
Melting Point
67.49
pKa Acid
13.36
pKa Basic
5.22
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 0.7609
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7609
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 2 0.7107
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 2 0.7107
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7008
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7008

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