Natural Product (NP) Details

General Information of the NP (ID: NP7824)
Name
Ergosterol
Species Origin Homo sapiens ...     Click to Show/Hide
Homo sapiens
Kingdom: Metazoa
Phylum: Chordata
Class: Mammalia
Order: Primates
Family: Hominidae
Genus: Homo
Species: Homo sapiens
Disease Chronic kidney disease [ICD-11: GB61] Investigative [1]
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -5.261
 
MDCK Permeability
 -4.932
 
PAMPA
 - - -
 
HIA
 - - -
 
Distribution
VDss
 -0.081
 
PPB
 98.5%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 - - -
CYP2C19 inhibitor
 - - -
CYP2C19 substrate
 - - -
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 - - -
CYP2D6 inhibitor
 - -
CYP2D6 substrate
 - - -
CYP3A4 inhibitor
 +++
CYP3A4 substrate
 +++
CYP2B6 inhibitor
 +++
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 +++
HLM Stability
 +++
 
Excretion
CLplasma
 13.58
 
T1/2
 0.735
Toxicity
DILI
 +
 
Rat Oral Acute Toxicity
 - -
 
FDAMDD
 ++
 
Respiratory
 ++
 
Human Hepatotoxicity
 ++
 
Ototoxicity
 ++
 
Drug-induced Nephrotoxicity
 +
 
Drug-induced Neurotoxicity
 - -
 
Hematotoxicity
 +
 
Genotoxicity
 - - -
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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Formula
C28H44O
Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
InChI
1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
InChIKey
DNVPQKQSNYMLRS-APGDWVJJSA-N
CAS Number
CAS 57-87-4
ChEBI ID
CHEBI:16933
Herb ID
HBIN025553
SymMap ID
SMIT00026
TCMSP ID
MOL000298
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Amphotericin B      Fungal infection     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Biological
                    Regulation		 Disruption Cell membrane integrity
                    In-vitro Model Hep 3B2.1-7 CVCL_0326 Childhood hepatocellular carcinoma Homo sapiens
HepJ5 CVCL_RW48 Hepatoblastoma Homo sapiens
                    Experimental
                    Result(s)		 Combination treatment of ergosterol followed by amphotericin B induces necrotic cell death in human hepatocellular carcinoma cells.
References
Reference 1 Preparation of Ergosterol-Loaded Nanostructured Lipid Carriers for Enhancing Oral Bioavailability and Antidiabetic Nephropathy Effects. AAPS PharmSciTech. 2020 Jan 13;21(2):64.
Reference 2 Combination treatment of ergosterol followed by amphotericin B induces necrotic cell death in human hepatocellular carcinoma cells. Oncotarget. 2017 Aug 16;8(42):72727-72738.
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