Amphimelibioside C - Compound Card

Amphimelibioside C

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Amphimelibioside C

Structure
Zoomed Structure
  • Family: Animalia - Niphatidae
  • Kingdom: Animalia
  • Class: Lipid
    • Subclass: Ceramide Dihexoside
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]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI InChI=1S/C52H99NO15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(56)50(64)53-38(43(57)39(55)33-31-29-27-25-23-16-14-12-10-8-6-4-2)36-65-51-49(63)47(61)45(59)42(68-51)37-66-52-48(62)46(60)44(58)41(35-54)67-52/h29,31,38-49,51-52,54-63H,3-28,30,32-37H2,1-2H3,(H,53,64)/b31-29+/t38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48+,49+,51+,52-/m0/s1
InChIKey KFCVBGVYKUTMSK-PYZNSCESSA-N
Formula C52H99NO15
HBA 15
HBD 11
MW 978.36
Rotatable Bonds 42
TPSA 268.32
LogP 5.49
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 68
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 977.7
Number of Lipinski Rule Violations 4
# 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: 11378119
Nmrshiftdb2: 70034125

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 978.36 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 978.36 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.03
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
5640.33
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
737956.97

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.97
Plasma Protein Binding
88.68
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
Non-Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
-0.49
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-17154.44
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.48
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.05
Micronucleos
Toxic
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
-1339357645.27
Rat (Acute)
2.71
Rat (Chronic Oral)
5.15
Fathead Minnow
1690662.32
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
150636573.01
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-60.5
Log(P)
11.17
Log S
-4.66
Log(Vapor Pressure)
-4960219.83
Melting Point
61.91
pKa Acid
-36056.69
pKa Basic
-271.33

No predicted protein targets found for this compound.

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