Natural Product: ENC000589

NPs Basic Information

Download MOL File
Name
1-Nonadecene
Molecular Formula C19H38
IUPAC Name*
nonadec-1-ene
SMILES
CCCCCCCCCCCCCCCCCC=C
InChI
InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3
InChIKey
NHLUYCJZUXOUBX-UHFFFAOYSA-N
Synonyms
1-NONADECENE; 18435-45-5; Nonadec-1-ene; Nonadecene; 41F44CP2NI; NSC-77135; UNII-41F44CP2NI; EINECS 242-313-7; EINECS 248-442-5; NSC 77135; 27400-77-7; AI3-36475; DTXSID0066377; CHEBI:64503; 3-(Cyclopentyloxy)-4-methoxyphenol; NSC77135; LMFA11000322; MFCD00009010; ZINC85599377; AKOS028108410; 1-Nonadecene, Standard Material for GC; BS-22718; DB-044527; CS-0196916; FT-0608162; S0349; T71983; 1-NONADECENE [STANDARD MATERIAL FOR GC]; J-011814; Q27133324
CAS 18435-45-5
PubChem CID 29075
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: 266.5 ALogp: 10.6
HBD: 0 HBA: 0
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.199

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.88 MDCK Permeability: 0.00000908
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.162
30% Bioavailability (F30%): 0.902

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.095 Plasma Protein Binding (PPB): 100.46%
Volume Distribution (VD): 3.372 Fu: 1.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.182 CYP1A2-substrate: 0.178
CYP2C19-inhibitor: 0.331 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.091 CYP2C9-substrate: 0.949
CYP2D6-inhibitor: 0.342 CYP2D6-substrate: 0.173
CYP3A4-inhibitor: 0.376 CYP3A4-substrate: 0.047

ADMET: Excretion

Clearance (CL): 4.345 Half-life (T1/2): 0.047

ADMET: Toxicity

hERG Blockers: 0.181 Human Hepatotoxicity (H-HT): 0.007
Drug-inuced Liver Injury (DILI): 0.058 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.042
Skin Sensitization: 0.97 Carcinogencity: 0.046
Eye Corrosion: 0.995 Eye Irritation: 0.946
Respiratory Toxicity: 0.276
*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
ENC000283 0.945 D00AOJ 0.627
ENC000557 0.891 D07ILQ 0.597
ENC000715 0.859 D0Z5SM 0.535
ENC000425 0.836 D00FGR 0.529
ENC000755 0.786 D0O1PH 0.494
ENC000400 0.783 D05ATI 0.457
ENC000486 0.783 D0Z5BC 0.400
ENC000573 0.782 D00STJ 0.385
ENC000723 0.758 D0T9TJ 0.354
ENC000284 0.746 D0P1RL 0.340
*Note: the compound similarity was calculated by RDKIT.