Amphimelibioside B - Compound Card

Amphimelibioside B

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Amphimelibioside B

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/CCCCCCCCC(C)C)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/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-40(56)50(64)53-38(43(57)39(55)32-29-26-23-21-18-19-22-25-28-31-37(2)3)35-65-51-49(63)47(61)45(59)42(68-51)36-66-52-48(62)46(60)44(58)41(34-54)67-52/h26,29,37-49,51-52,54-63H,4-25,27-28,30-36H2,1-3H3,(H,53,64)/b29-26+/t38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48+,49+,51+,52-/m0/s1
InChIKey BFRMNECTHRPPRS-DXIDZVJISA-N
Formula C52H99NO15
HBA 15
HBD 11
MW 978.36
Rotatable Bonds 41
TPSA 268.32
LogP 5.35
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: 11815514

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)
-5.99
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
4798.95
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
627999.64

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.91
Plasma Protein Binding
86.41
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
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
0.46
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-14597.46
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.37
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
-1139790492.29
Rat (Acute)
2.8
Rat (Chronic Oral)
5.14
Fathead Minnow
1438751.55
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
128190897.29
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-47.37
Log(P)
10.95
Log S
-4.56
Log(Vapor Pressure)
-4221096.88
Melting Point
64.51
pKa Acid
-30671.07
pKa Basic
-226.15

No predicted protein targets found for this compound.

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