Natural Product: ENC000565

NPs Basic Information

Download MOL File
Name
Hexacontane
Molecular Formula C60H122
IUPAC Name*
hexacontane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C60H122/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3
InChIKey
OCWUCHKZAHTZAB-UHFFFAOYSA-N
Synonyms
Hexacontane; 7667-80-3; N-HEXACONTANE; EINECS 231-643-7; Hexacontane, 98%; DTXSID00227472; ZINC150348531; FT-0765285; Q20890380; 6A8D8087-E5DB-4A13-B9AD-8D29E4237380
CAS 7667-80-3
PubChem CID 24318
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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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

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NPs Physi-Chem Properties

Molecular Weight: 843.6 ALogp: 32.1
HBD: 0 HBA: 0
Rotatable Bonds: 57 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 60 QED Weighted: 0.042

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.26 MDCK Permeability: 0.00000002
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.04 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 122.57%
Volume Distribution (VD): 9.717 Fu: 0.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.041
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.032
CYP2C9-inhibitor: 0 CYP2C9-substrate: 0.997
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0

ADMET: Excretion

Clearance (CL): 3.241 Half-life (T1/2): 0

ADMET: Toxicity

hERG Blockers: 0.519 Human Hepatotoxicity (H-HT): 0
Drug-inuced Liver Injury (DILI): 0.7 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.001 Maximum Recommended Daily Dose: 0.141
Skin Sensitization: 0.998 Carcinogencity: 0.001
Eye Corrosion: 0.999 Eye Irritation: 0.916
Respiratory Toxicity: 0.035
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.