Natural Product: ENC000432

NPs Basic Information

Download MOL File
Name
Docosane
Molecular Formula C22H46
IUPAC Name*
docosane
SMILES
CCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKey
HOWGUJZVBDQJKV-UHFFFAOYSA-N
Synonyms
DOCOSANE; n-Docosane; 629-97-0; Heneicosane, methyl-; Dokosan; OW99Q363KO; CH3-[CH2]20-CH3; NSC-77139; Docosane, analytical standard; TWT; UNII-OW99Q363KO; Normal-docosane; Docosane, n-; EINECS 211-121-5; MFCD00009348; NSC 77139; Docosane, 99%; DOCOSANE [INCI]; PARAFOL 22-95; DTXSID7047063; CHEBI:46050; HSDB 8352; HY-N9929; NSC77139; ZINC6920415; LMFA11000569; STL453762; AKOS015901007; AS-56021; DB-054364; CS-0214009; D0962; FT-0625560; D95359; Q150968; ABD59C73-3CA6-4508-B950-18336DB59BE3
CAS 629-97-0
PubChem CID 12405
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: 310.6 ALogp: 11.5
HBD: 0 HBA: 0
Rotatable Bonds: 19 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 22 QED Weighted: 0.187

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.105 MDCK Permeability: 0.00000541
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.158
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 98.54%
Volume Distribution (VD): 4.533 Fu: 1.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.079 CYP1A2-substrate: 0.156
CYP2C19-inhibitor: 0.202 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.044 CYP2C9-substrate: 0.964
CYP2D6-inhibitor: 0.178 CYP2D6-substrate: 0.031
CYP3A4-inhibitor: 0.168 CYP3A4-substrate: 0.024

ADMET: Excretion

Clearance (CL): 4.464 Half-life (T1/2): 0.022

ADMET: Toxicity

hERG Blockers: 0.353 Human Hepatotoxicity (H-HT): 0.005
Drug-inuced Liver Injury (DILI): 0.374 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.968 Carcinogencity: 0.023
Eye Corrosion: 0.996 Eye Irritation: 0.93
Respiratory Toxicity: 0.351
*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
ENC000442 0.955 D00AOJ 0.819
ENC000430 0.953 D07ILQ 0.531
ENC000446 0.914 D00FGR 0.511
ENC000285 0.906 D00STJ 0.496
ENC000433 0.877 D0Z5SM 0.475
ENC000428 0.859 D05ATI 0.405
ENC000761 0.855 D0O1PH 0.398
ENC000434 0.842 D0T9TJ 0.385
ENC000449 0.819 D00MLW 0.358
ENC000750 0.819 D0Z1QC 0.330
*Note: the compound similarity was calculated by RDKIT.