Natural Product: ENC000401

NPs Basic Information

Download MOL File
Name
Heptacosane
Molecular Formula C27H56
IUPAC Name*
heptacosane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
InChIKey
BJQWYEJQWHSSCJ-UHFFFAOYSA-N
Synonyms
HEPTACOSANE; n-Heptacosane; 593-49-7; VP371W2GJS; UNII-VP371W2GJS; EINECS 209-792-4; AI3-36283; QSPL 047; QSPL 073; Heptacosane, analytical standard; DTXSID6058637; CHEBI:32941; HSDB 8357; CH3-[CH2]25-CH3; Heptacosane, >=98.0% (GC); ZINC6920430; LMFA11000574; MFCD00009862; AKOS016013111; n-Heptacosane 100 microg/mL in Hexane; LS-15223; CS-0314668; FT-0626891; H0017; C16045; Q151028; 4557DE11-D8CE-461B-BBA4-5A5BBDA1A670
CAS 593-49-7
PubChem CID 11636
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: 380.7 ALogp: 14.2
HBD: 0 HBA: 0
Rotatable Bonds: 24 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 27 QED Weighted: 0.119

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.294 MDCK Permeability: 0.00000336
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.08
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 100.43%
Volume Distribution (VD): 5.163 Fu: 0.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.041 CYP1A2-substrate: 0.132
CYP2C19-inhibitor: 0.117 CYP2C19-substrate: 0.054
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.974
CYP2D6-inhibitor: 0.059 CYP2D6-substrate: 0.017
CYP3A4-inhibitor: 0.137 CYP3A4-substrate: 0.014

ADMET: Excretion

Clearance (CL): 4.315 Half-life (T1/2): 0.009

ADMET: Toxicity

hERG Blockers: 0.47 Human Hepatotoxicity (H-HT): 0.004
Drug-inuced Liver Injury (DILI): 0.456 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.014 Maximum Recommended Daily Dose: 0.045
Skin Sensitization: 0.977 Carcinogencity: 0.016
Eye Corrosion: 0.997 Eye Irritation: 0.926
Respiratory Toxicity: 0.217
*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
ENC000435 0.963 D00AOJ 0.738
ENC000434 0.962 D00STJ 0.451
ENC000436 0.929 D07ILQ 0.448
ENC000433 0.924 D00FGR 0.439
ENC000443 0.898 D0Z5SM 0.400
ENC000446 0.886 D0O1PH 0.343
ENC000437 0.868 D0T9TJ 0.341
ENC001125 0.852 D05ATI 0.340
ENC000716 0.851 D0Z1QC 0.339
ENC001238 0.851 D01NTX 0.331
*Note: the compound similarity was calculated by RDKIT.