Amphimelibioside D - Compound Card

Amphimelibioside D

Select a section from the left sidebar

Amphimelibioside D

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/CCCCCCCCCCCC)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/C53H101NO15/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-41(57)51(65)54-39(44(58)40(56)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-66-52-50(64)48(62)46(60)43(69-52)38-67-53-49(63)47(61)45(59)42(36-55)68-53/h30,32,39-50,52-53,55-64H,3-29,31,33-38H2,1-2H3,(H,54,65)/b32-30+/t39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49+,50+,52+,53-/m0/s1
InChIKey CSGRMYWSABPNMR-AIBWIDIYSA-N
Formula C53H101NO15
HBA 15
HBD 11
MW 992.38
Rotatable Bonds 43
TPSA 268.32
LogP 5.88
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 69
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 991.72
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: 11205374

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 992.38 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 992.38 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.0
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
9159.62
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
1197888.94

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.98
Plasma Protein Binding
88.98
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
-0.4
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-27851.4
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.44
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
-2174111971.01
Rat (Acute)
2.71
Rat (Chronic Oral)
6.67
Fathead Minnow
2744364.02
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
244523291.07
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-112.14
Log(P)
11.69
Log S
-4.81
Log(Vapor Pressure)
-8051862.3
Melting Point
61.02
pKa Acid
-58583.34
pKa Basic
-457.73

No predicted protein targets found for this compound.

Download SDF