Natural Product: ENC000434

NPs Basic Information

Download MOL File
Name
Hexacosane
Molecular Formula C26H54
IUPAC Name*
hexacosane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKey
HMSWAIKSFDFLKN-UHFFFAOYSA-N
Synonyms
HEXACOSANE; n-Hexacosane; 630-01-3; Pentacosane, methyl-; 0CI4OKE9VO; CH3-[CH2]24-CH3; NSC-122457; Hexacosane, analytical standard; EINECS 211-124-1; Hexacosane, 99%; MFCD00009354; NSC 122457; HEXACOSANE, N-; UNII-0CI4OKE9VO; DTXSID7060883; CHEBI:32940; HSDB 8356; ZINC6920419; LMFA11000576; NSC122457; AKOS015902503; n-Hexacosane 100 microg/mL in Hexane; AS-56386; DB-054366; CS-0197342; FT-0626959; H0050; D90786; Q151016; Trans-4-hydroxyl-lprolinemethyl esterhydrochloride; CC0EF1C1-42C8-4428-AB5A-41E9C6A177E7
CAS 630-01-3
PubChem CID 12407
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: 366.7 ALogp: 13.7
HBD: 0 HBA: 0
Rotatable Bonds: 23 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 26 QED Weighted: 0.13

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.248 MDCK Permeability: 0.00000380
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.092
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.006 Plasma Protein Binding (PPB): 99.98%
Volume Distribution (VD): 5.028 Fu: 0.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.046 CYP1A2-substrate: 0.137
CYP2C19-inhibitor: 0.124 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.023 CYP2C9-substrate: 0.972
CYP2D6-inhibitor: 0.073 CYP2D6-substrate: 0.02
CYP3A4-inhibitor: 0.144 CYP3A4-substrate: 0.015

ADMET: Excretion

Clearance (CL): 4.348 Half-life (T1/2): 0.01

ADMET: Toxicity

hERG Blockers: 0.458 Human Hepatotoxicity (H-HT): 0.004
Drug-inuced Liver Injury (DILI): 0.44 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.043
Skin Sensitization: 0.975 Carcinogencity: 0.017
Eye Corrosion: 0.997 Eye Irritation: 0.926
Respiratory Toxicity: 0.241
*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
ENC000401 0.962 D00AOJ 0.765
ENC000433 0.961 D07ILQ 0.462
ENC000435 0.927 D00STJ 0.462
ENC000446 0.921 D00FGR 0.452
ENC000436 0.894 D0Z5SM 0.413
ENC000442 0.882 D0O1PH 0.352
ENC000443 0.864 D05ATI 0.352
ENC000741 0.851 D0T9TJ 0.349
ENC001176 0.845 D0Z1QC 0.337
ENC000432 0.842 D01NTX 0.323
*Note: the compound similarity was calculated by RDKIT.