Natural Product: ENC000435

NPs Basic Information

Download MOL File
Name
Octacosane
Molecular Formula C28H58
IUPAC Name*
octacosane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKey
ZYURHZPYMFLWSH-UHFFFAOYSA-N
Synonyms
OCTACOSANE; n-Octacosane; 630-02-4; n-Octcosane; Octacosane, n-; CH3-[CH2]26-CH3; VFF49836P8; NSC-5549; n-Octacosane 1000 microg/mL in Methanol; Octacosane 1000 microg/mL in Dichloromethane; Octacosane, analytical standard; CCRIS 680; UNII-VFF49836P8; NSC 5549; EINECS 211-125-7; Octacosane, 99%; MFCD00009355; AI3-52615; DTXSID6058639; CHEBI:32943; HSDB 8358; NSC5549; ZINC6920420; LMFA11000580; STL453125; AKOS015902504; DB-054367; CS-0317451; FT-0632672; O0002; D91782; 630O024; Q3348776; E66BE919-93E8-4101-AB46-9612FE796394
CAS 630-02-4
PubChem CID 12408
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: 394.8 ALogp: 14.8
HBD: 0 HBA: 0
Rotatable Bonds: 25 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 28 QED Weighted: 0.109

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.341 MDCK Permeability: 0.00000297
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.07
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 100.87%
Volume Distribution (VD): 5.296 Fu: 0.76%

ADMET: Metabolism

CYP1A2-inhibitor: 0.036 CYP1A2-substrate: 0.128
CYP2C19-inhibitor: 0.11 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.976
CYP2D6-inhibitor: 0.047 CYP2D6-substrate: 0.015
CYP3A4-inhibitor: 0.131 CYP3A4-substrate: 0.012

ADMET: Excretion

Clearance (CL): 4.283 Half-life (T1/2): 0.007

ADMET: Toxicity

hERG Blockers: 0.482 Human Hepatotoxicity (H-HT): 0.004
Drug-inuced Liver Injury (DILI): 0.465 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.047
Skin Sensitization: 0.979 Carcinogencity: 0.015
Eye Corrosion: 0.997 Eye Irritation: 0.925
Respiratory Toxicity: 0.196
*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
ENC000436 0.965 D00AOJ 0.713
ENC000401 0.963 D00STJ 0.441
ENC000443 0.932 D07ILQ 0.434
ENC000434 0.927 D00FGR 0.427
ENC000437 0.901 D0Z5SM 0.388
ENC000433 0.890 D0Z1QC 0.340
ENC001238 0.885 D01NTX 0.338
ENC000716 0.885 D0T9TJ 0.333
ENC000381 0.872 D0O1PH 0.333
ENC000446 0.854 D05ATI 0.330
*Note: the compound similarity was calculated by RDKIT.