Acetamidoglucosyl ceramide - Compound Card

Acetamidoglucosyl ceramide

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Acetamidoglucosyl ceramide

Structure
Zoomed Structure
  • Family: Animalia - Niphatidae
  • Kingdom: Animalia
  • Class: Lipid
Canonical Smiles CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@@H](C/C=C/CCCCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O
InChI InChI=1S/C48H92N2O10/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-41(54)47(58)50-39(37-59-48-43(49-38(3)52)46(57)45(56)42(36-51)60-48)44(55)40(53)34-32-30-28-26-24-17-15-13-11-9-7-5-2/h30,32,39-46,48,51,53-57H,4-29,31,33-37H2,1-3H3,(H,49,52)(H,50,58)/b32-30+/t39-,40+,41+,42+,43+,44-,45+,46+,48+/m0/s1
InChIKey WBTIQEFPWJUGBJ-GMYYZAQESA-N
Formula C48H92N2O10
HBA 10
HBD 8
MW 857.27
Rotatable Bonds 40
TPSA 198.04
LogP 7.81
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 60
Formal Charge 0
Fraction CSP3 0.92
Exact Mass 856.68
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Amphimedon sp. Niphatidae Animalia 178513

Showing of synonyms

  • Shady N.H, Abdelmohsen U.R, et al. (2021). Cytotoxic potential of the Red Sea sponge Amphimedon sp. supported by in silico modelling and dereplication analysis. Natural product research, 2021, 35(24), 6093-6098. [View] [PubMed]
Pubchem: 42637545
Nmrshiftdb2: 70034124

No compound-protein relationship available.

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 857.27 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.79
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
99.21
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
13727.1

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.26
Plasma Protein Binding
95.25
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
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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
-0.06
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-317.03
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.15
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.66
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
-24917036.02
Rat (Acute)
2.65
Rat (Chronic Oral)
4.03
Fathead Minnow
31460.82
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
2799353.78
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.98
Log(P)
12.62
Log S
-5.75
Log(Vapor Pressure)
-92045.49
Melting Point
75.75
pKa Acid
-603.72
pKa Basic
8.34

No predicted protein targets found for this compound.

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