Natural Product: ENC000715

NPs Basic Information

Download MOL File
Name
1-Docosene
Molecular Formula C22H44
IUPAC Name*
docos-1-ene
SMILES
CCCCCCCCCCCCCCCCCCCCC=C
InChI
InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3
InChIKey
SPURMHFLEKVAAS-UHFFFAOYSA-N
Synonyms
1-Docosene; 1599-67-3; docos-1-ene; Docosene; AAM97MY7YB; NSC-78486; Alkenes, C20-24 .alpha.-; UNII-AAM97MY7YB; EINECS 216-490-6; NSC 78486; AI3-36497; 1-Docosene; >99%; EC 216-490-6; DTXSID5029219; CHEBI:84220; BAA59967; NSC78486; LMFA11000312; MFCD00027085; ZINC59674948; AKOS028108465; AS-56237; DB-043441; CS-0213243; D1013; FT-0633694; D89761; Q27157591
CAS 1599-67-3
PubChem CID 74138
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Unsaturated aliphatic hyd
          • Direct Parent: Unsaturated aliphatic hyd

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: 308.6 ALogp: 12.2
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: 0.151

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.033 MDCK Permeability: 0.00000710
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.115
30% Bioavailability (F30%): 0.947

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.033 Plasma Protein Binding (PPB): 100.71%
Volume Distribution (VD): 3.915 Fu: 0.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.1 CYP1A2-substrate: 0.162
CYP2C19-inhibitor: 0.237 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.058 CYP2C9-substrate: 0.959
CYP2D6-inhibitor: 0.257 CYP2D6-substrate: 0.112
CYP3A4-inhibitor: 0.287 CYP3A4-substrate: 0.034

ADMET: Excretion

Clearance (CL): 4.341 Half-life (T1/2): 0.026

ADMET: Toxicity

hERG Blockers: 0.228 Human Hepatotoxicity (H-HT): 0.006
Drug-inuced Liver Injury (DILI): 0.087 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.048
Skin Sensitization: 0.976 Carcinogencity: 0.036
Eye Corrosion: 0.996 Eye Irritation: 0.938
Respiratory Toxicity: 0.229
*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
ENC000755 0.914 D00AOJ 0.747
ENC000589 0.859 D07ILQ 0.531
ENC000591 0.842 D00FGR 0.495
ENC000283 0.813 D0Z5SM 0.475
ENC000723 0.812 D00STJ 0.459
ENC000431 0.812 D0O1PH 0.444
ENC000430 0.812 D05ATI 0.405
ENC001176 0.810 D0Z5BC 0.351
ENC000923 0.787 D0T9TJ 0.339
ENC000432 0.778 D0P1RL 0.311
*Note: the compound similarity was calculated by RDKIT.