Natural Product: ENC000559

NPs Basic Information

Download MOL File
Name
Tetratetracontane
Molecular Formula C44H90
IUPAC Name*
tetratetracontane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3
InChIKey
KMXFZRSJMDYPPG-UHFFFAOYSA-N
Synonyms
TETRATETRACONTANE; n-Tetratetracontane; 7098-22-8; FPX2NM4VIT; NSC-102262; Tetratetracontane, analytical standard; EINECS 230-407-0; NSC 102262; UNII-FPX2NM4VIT; Tetratetracontane, 99%; AI3-36493; DTXSID5058640; CHEBI:84289; ZINC6921186; MFCD00015268; NSC102262; AKOS015902653; AS-81740; Tetratetracontane, purum, >=95.0% (GC); FT-0753299; T72862; Q20890372; 1208B570-4CB6-48FD-9F3F-67129C995357; Tetratetracontane (C44) 1000 microg/mL in Carbon Disulfide
CAS 7098-22-8
PubChem CID 23494
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Saturated hydrocarbons
        • Subclass: Alkanes
          • Direct Parent: Alkanes

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: 619.2 ALogp: 23.4
HBD: 0 HBA: 0
Rotatable Bonds: 41 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 44 QED Weighted: 0.047

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.91 MDCK Permeability: 0.00000024
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 111.00%
Volume Distribution (VD): 7.438 Fu: 0.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.073
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.041
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.992
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.002
CYP3A4-inhibitor: 0.045 CYP3A4-substrate: 0.002

ADMET: Excretion

Clearance (CL): 3.833 Half-life (T1/2): 0

ADMET: Toxicity

hERG Blockers: 0.566 Human Hepatotoxicity (H-HT): 0.001
Drug-inuced Liver Injury (DILI): 0.602 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.091
Skin Sensitization: 0.993 Carcinogencity: 0.005
Eye Corrosion: 0.998 Eye Irritation: 0.919
Respiratory Toxicity: 0.063
*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
ENC000541 0.908 D00AOJ 0.459
ENC001153 0.813 D00STJ 0.326
ENC001204 0.793 D01NTX 0.322
ENC000438 0.792 D0Z1QC 0.316
ENC000576 0.769 D06KDP 0.314
ENC000565 0.730 D00FGR 0.297
ENC000381 0.723 D07ILQ 0.293
ENC003062 0.701 D0Z5SM 0.260
ENC000437 0.700 D05ZPL 0.253
ENC001249 0.682 D0T9TJ 0.246
*Note: the compound similarity was calculated by RDKIT.