Natural Product: ENC000541

NPs Basic Information

Download MOL File
Name
Tetracontane
Molecular Formula C40H82
IUPAC Name*
tetracontane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKey
KUPLEGDPSCCPJI-UHFFFAOYSA-N
Synonyms
TETRACONTANE; n-Tetracontane; 4181-95-7; I79S9IXB9Y; Tetracontane, analytical standard; UNII-I79S9IXB9Y; EINECS 224-055-7; AI3-36490; DTXSID2063341; Tetracontane, >=95.0% (GC); ZINC6921185; (4-PHENOXYPHENOXY)ACETICACID; MFCD00015267; LS-15432; FT-0767531; T72448; Q151239; C4F1723F-8A7B-4248-A951-73F06DE9834E
CAS 4181-95-7
PubChem CID 20149
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: 563.1 ALogp: 21.3
HBD: 0 HBA: 0
Rotatable Bonds: 37 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 40 QED Weighted: 0.052

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.809 MDCK Permeability: 0.00000049
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 108.19%
Volume Distribution (VD): 6.871 Fu: 0.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.084
CYP2C19-inhibitor: 0.054 CYP2C19-substrate: 0.043
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.989
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.004
CYP3A4-inhibitor: 0.062 CYP3A4-substrate: 0.003

ADMET: Excretion

Clearance (CL): 3.961 Half-life (T1/2): 0.001

ADMET: Toxicity

hERG Blockers: 0.58 Human Hepatotoxicity (H-HT): 0.002
Drug-inuced Liver Injury (DILI): 0.575 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.005 Maximum Recommended Daily Dose: 0.077
Skin Sensitization: 0.991 Carcinogencity: 0.006
Eye Corrosion: 0.998 Eye Irritation: 0.92
Respiratory Toxicity: 0.076
*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
ENC000559 0.908 D00AOJ 0.504
ENC000438 0.873 D00STJ 0.349
ENC001204 0.870 D01NTX 0.337
ENC000576 0.847 D0Z1QC 0.333
ENC000381 0.797 D00FGR 0.322
ENC000437 0.771 D07ILQ 0.319
ENC003062 0.759 D06KDP 0.317
ENC000443 0.746 D0Z5SM 0.284
ENC001153 0.738 D05ZPL 0.269
ENC000436 0.720 D0T9TJ 0.263
*Note: the compound similarity was calculated by RDKIT.