Cerebroside A - Compound Card

Cerebroside A

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Cerebroside A

Structure
Zoomed Structure
  • Family: Fungi - Trichocomaceae
  • Kingdom: Fungi
  • Class: Lipid
    • Subclass: Monoglycosylceramide
Canonical Smiles CCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C(/CCCCCCCCC)\C)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI InChI=1S/C41H75NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h24-25,27-29,33-39,41,43-48H,4-23,26,30-31H2,1-3H3,(H,42,49)/b28-25+,29-24+,32-27+/t33-,34+,35+,36+,37+,38-,39+,41+/m0/s1
InChIKey SUBYBSQARMSYNW-XCEJTAPFSA-N
Formula C41H75NO9
HBA 9
HBD 7
MW 726.05
Rotatable Bonds 31
TPSA 168.94
LogP 6.3
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 51
Formal Charge 0
Fraction CSP3 0.83
Exact Mass 725.54
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Emericella dentata Trichocomaceae Fungi 286160

Showing of synonyms

  • Hamed A, Abdel-Razek A.S, et al. (2021). Meleagrin from marine fungus Emericella dentata Nq45: crystal structure and diverse biological activity studies. Nat Prod Res,2021,35(21),3830-3838. [View] [PubMed]
Pubchem: 162642186
CPRiL: 235663
Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 726.05 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.69
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.06
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
193.7

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.17
Plasma Protein Binding
92.69
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
0.46
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-3.62
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.33
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
7.03
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
-355217.3
Rat (Acute)
2.6
Rat (Chronic Oral)
3.96
Fathead Minnow
461.97
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
36604.46
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.68
Log(P)
9.69
Log S
-4.99
Log(Vapor Pressure)
-1136.99
Melting Point
68.2
pKa Acid
6.0
pKa Basic
6.64
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7971
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7708
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7665
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7626
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7391

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