Natural Product: ENC000576

NPs Basic Information

Download MOL File
Name
Tetratriacontane
Molecular Formula C34H70
IUPAC Name*
tetratriacontane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKey
GWVDBZWVFGFBCN-UHFFFAOYSA-N
Synonyms
Tetratriacontane; N-TETRATRIACONTANE; 14167-59-0; 94UA0738YX; NSC-2998; n-Tetratriacontane 100 microg/mL in Hexane; Tetratriacontane, analytical standard; UNII-94UA0738YX; NSC 2998; EINECS 238-013-0; Tetratriacontane, 98%; AI3-36492; DTXSID7058622; CHEBI:87443; NSC2998; ZINC6920424; BBL103832; LMFA11000587; MFCD00009412; STL557642; AKOS025212369; AS-57006; DB-042580; CS-0315160; FT-0637022; T0687; T2938; T71761; Q151145; J-007535; FF7BB6B8-4684-449E-9BAA-3CEDC172E786
CAS 14167-59-0
PubChem CID 26519
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: 478.9 ALogp: 18.0
HBD: 0 HBA: 0
Rotatable Bonds: 31 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 34 QED Weighted: 0.069

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.613 MDCK Permeability: 0.00000133
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.031
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 104.18%
Volume Distribution (VD): 6.065 Fu: 0.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.017 CYP1A2-substrate: 0.104
CYP2C19-inhibitor: 0.078 CYP2C19-substrate: 0.048
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.984
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.007
CYP3A4-inhibitor: 0.095 CYP3A4-substrate: 0.006

ADMET: Excretion

Clearance (CL): 4.14 Half-life (T1/2): 0.002

ADMET: Toxicity

hERG Blockers: 0.543 Human Hepatotoxicity (H-HT): 0.002
Drug-inuced Liver Injury (DILI): 0.525 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.06
Skin Sensitization: 0.986 Carcinogencity: 0.01
Eye Corrosion: 0.998 Eye Irritation: 0.922
Respiratory Toxicity: 0.111
*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
ENC000438 0.971 D00AOJ 0.590
ENC000381 0.940 D00STJ 0.390
ENC000437 0.910 D07ILQ 0.368
ENC000443 0.880 D00FGR 0.367
ENC000436 0.850 D0Z1QC 0.350
ENC000541 0.847 D01NTX 0.345
ENC000435 0.820 D0Z5SM 0.328
ENC001705 0.813 D06KDP 0.310
ENC001204 0.812 D05ZPL 0.298
ENC000401 0.790 D0T9TJ 0.294
*Note: the compound similarity was calculated by RDKIT.