Natural Product: ENC000359

NPs Basic Information

Download MOL File
Name
1-Tetracosanol
Molecular Formula C24H50O
IUPAC Name*
tetracosan-1-ol
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCO
InChI
InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3
InChIKey
TYWMIZZBOVGFOV-UHFFFAOYSA-N
Synonyms
1-Tetracosanol; Tetracosanol; 506-51-4; LIGNOCERYL ALCOHOL; Tetracosan-1-ol; n-Tetracosanol; Lignocerol; Tetracosyl alcohol; Lignoceric alcohol; n-Tetracosanol-1; 2N0PI37IOC; NSC-93768; 1-Tetracosanol 10 microg/mL in Methyl-tert-butyl ether; HSDB 5674; EINECS 208-043-9; NSC 93768; UNII-2N0PI37IOC; MFCD00042662; EC 208-043-9; SCHEMBL17228; DTXSID8027161; CHEBI:77413; LIGNOCERYL ALCOHOL [HSDB]; NSC93768; LMFA05000222; ZINC59724995; AKOS015839851; AS-56560; Lignoceryl alcohol, >=99% (capillary GC); FT-0608310; T0593; T72542; Q2806593; W-105938; TETRACOSANOL (CONSTITUENT OF SAW PALMETTO) [DSC]
CAS 506-51-4
PubChem CID 10472
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty alcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 354.7 ALogp: 11.6
HBD: 1 HBA: 1
Rotatable Bonds: 22 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 25 QED Weighted: 0.176

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.166 MDCK Permeability: 0.00000584
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.06
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.01 Plasma Protein Binding (PPB): 97.69%
Volume Distribution (VD): 3.94 Fu: 1.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.076 CYP1A2-substrate: 0.151
CYP2C19-inhibitor: 0.15 CYP2C19-substrate: 0.047
CYP2C9-inhibitor: 0.039 CYP2C9-substrate: 0.964
CYP2D6-inhibitor: 0.12 CYP2D6-substrate: 0.021
CYP3A4-inhibitor: 0.152 CYP3A4-substrate: 0.018

ADMET: Excretion

Clearance (CL): 5.003 Half-life (T1/2): 0.035

ADMET: Toxicity

hERG Blockers: 0.409 Human Hepatotoxicity (H-HT): 0.007
Drug-inuced Liver Injury (DILI): 0.161 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.973 Carcinogencity: 0.024
Eye Corrosion: 0.995 Eye Irritation: 0.917
Respiratory Toxicity: 0.43
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000449 0.918 D00AOJ 0.918
ENC000716 0.890 D07ILQ 0.529
ENC000761 0.877 D00STJ 0.496
ENC000433 0.872 D00FGR 0.451
ENC000358 0.841 D0Z5SM 0.427
ENC000434 0.840 D0O1PH 0.404
ENC000591 0.840 D05ATI 0.364
ENC000431 0.836 D05ZPL 0.326
ENC000446 0.833 D0Z1QC 0.314
ENC000915 0.819 D0T9TJ 0.305
*Note: the compound similarity was calculated by RDKIT.