Natural Product: ENC000442

NPs Basic Information

Download MOL File
Name
Tricosane
Molecular Formula C23H48
IUPAC Name*
tricosane
SMILES
CCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3
InChIKey
FIGVVZUWCLSUEI-UHFFFAOYSA-N
Synonyms
TRICOSANE; n-Tricosane; 638-67-5; Docosane, methyl-; Tricosan; T166B8R1VC; CH3-[CH2]21-CH3; NSC-78487; Tricosane, analytical standard; MFCD00009350; UNII-T166B8R1VC; EINECS 211-347-4; NSC 78487; Tricosane, 99%; AI3-35917; DTXSID7047699; CHEBI:32934; HSDB 8353; NSC78487; ZINC6920416; LMFA11000589; AKOS015843179; AS-56122; DB-054568; CS-0188393; FT-0632718; T0568; TRICOSANE [STANDARD MATERIAL FOR GC]; C17433; T72756; A834566; Q150977; D3CD819C-C009-4DE8-8A12-BEFA098575B2
CAS 638-67-5
PubChem CID 12534
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: 324.6 ALogp: 12.1
HBD: 0 HBA: 0
Rotatable Bonds: 20 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 23 QED Weighted: 0.171

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.135 MDCK Permeability: 0.00000504
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.139
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.016 Plasma Protein Binding (PPB): 98.75%
Volume Distribution (VD): 4.646 Fu: 1.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.068 CYP1A2-substrate: 0.151
CYP2C19-inhibitor: 0.175 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.038 CYP2C9-substrate: 0.966
CYP2D6-inhibitor: 0.145 CYP2D6-substrate: 0.028
CYP3A4-inhibitor: 0.163 CYP3A4-substrate: 0.022

ADMET: Excretion

Clearance (CL): 4.442 Half-life (T1/2): 0.019

ADMET: Toxicity

hERG Blockers: 0.381 Human Hepatotoxicity (H-HT): 0.005
Drug-inuced Liver Injury (DILI): 0.391 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.038
Skin Sensitization: 0.97 Carcinogencity: 0.022
Eye Corrosion: 0.996 Eye Irritation: 0.929
Respiratory Toxicity: 0.322
*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
ENC000446 0.957 D00AOJ 0.861
ENC000432 0.955 D07ILQ 0.512
ENC000433 0.918 D00STJ 0.496
ENC000430 0.910 D00FGR 0.495
ENC000434 0.882 D0Z5SM 0.458
ENC000285 0.866 D05ATI 0.390
ENC000750 0.861 D0O1PH 0.385
ENC000449 0.861 D0T9TJ 0.375
ENC000401 0.848 D00MLW 0.348
ENC001173 0.829 D0Z1QC 0.331
*Note: the compound similarity was calculated by RDKIT.