Natural Product: ENC000509

NPs Basic Information

Download MOL File
Name
4-Phenyleicosane
Molecular Formula C26H46
IUPAC Name*
icosan-4-ylbenzene
SMILES
CCCCCCCCCCCCCCCCC(CCC)C1=CC=CC=C1
InChI
InChI=1S/C26H46/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22-25(21-4-2)26-23-19-17-20-24-26/h17,19-20,23-25H,3-16,18,21-22H2,1-2H3
InChIKey
RFNYELHDUBVQMR-UHFFFAOYSA-N
Synonyms
icosan-4-ylbenzene; Eicosane, 4-phenyl-; 4-PHENYLEICOSANE; 2400-03-5; Benzene, (1-propylheptadecyl)-; 4-phenylicosane; 4-phenyl-eicosane; NSC123364; (Icosan-4-yl)benzene; (1-Propylheptadecyl)benzene #; DTXSID90870971; NSC 123364; NSC-123364; 5134-83-8
CAS 2400-03-5
PubChem CID 16982
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzene and substituted d

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: 358.6 ALogp: 12.3
HBD: 0 HBA: 0
Rotatable Bonds: 18 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 26 QED Weighted: 0.197

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.909 MDCK Permeability: 0.00000504
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.095
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.033 Plasma Protein Binding (PPB): 100.15%
Volume Distribution (VD): 3.628 Fu: 0.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.09 CYP1A2-substrate: 0.178
CYP2C19-inhibitor: 0.248 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.077 CYP2C9-substrate: 0.97
CYP2D6-inhibitor: 0.042 CYP2D6-substrate: 0.055
CYP3A4-inhibitor: 0.258 CYP3A4-substrate: 0.101

ADMET: Excretion

Clearance (CL): 4.613 Half-life (T1/2): 0.013

ADMET: Toxicity

hERG Blockers: 0.275 Human Hepatotoxicity (H-HT): 0.016
Drug-inuced Liver Injury (DILI): 0.093 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.048 Maximum Recommended Daily Dose: 0.109
Skin Sensitization: 0.966 Carcinogencity: 0.024
Eye Corrosion: 0.939 Eye Irritation: 0.982
Respiratory Toxicity: 0.111
*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
ENC001335 0.607 D00AOJ 0.474
ENC000427 0.603 D07ILQ 0.462
ENC000400 0.600 D00FGR 0.452
ENC000626 0.600 D0OR6A 0.414
ENC000428 0.598 D0Z5SM 0.413
ENC000488 0.585 D0P1RL 0.400
ENC000666 0.581 D0T9TJ 0.370
ENC001124 0.581 D00STJ 0.357
ENC000285 0.576 D0O1PH 0.352
ENC001180 0.576 D05ATI 0.352
*Note: the compound similarity was calculated by RDKIT.