Natural Product: ENC001695

NPs Basic Information

Download MOL File
Name
7-Tetradecene
Molecular Formula C14H28
IUPAC Name*
(E)-tetradec-7-ene
SMILES
CCCCCC/C=C/CCCCCC
InChI
InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3/b14-13+
InChIKey
UBDIXSAEHLOROW-BUHFOSPRSA-N
Synonyms
7-TETRADECENE; trans-7-tetradecene; 10374-74-0; (E)-7-Tetradecene; 7-Tetradecene, (E)-; 41446-63-3; (7E)-7-Tetradecene; 7-Tetradecene, (7E)-; 3V3074NJ3L; (E)-tetradec-7-ene; UNII-3V3074NJ3L; e-7-tetradecene; E-Tetradec-7-ene; EINECS 233-815-7; trans-7-Tetradecene, 97%; 7-TETRADECENE, TRANS-; (7E)-TETRADEC-7-ENE; CHEBI:88616; DTXSID001020809; ZINC2539252; T0745; D92387; Q27160506
CAS 10374-74-0
PubChem CID 5364651
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: 196.37 ALogp: 6.9
HBD: 0 HBA: 0
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.311

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.619 MDCK Permeability: 0.00001460
Pgp-inhibitor: 0.004 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.48
30% Bioavailability (F30%): 0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.232 Plasma Protein Binding (PPB): 99.56%
Volume Distribution (VD): 4.73 Fu: 1.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.792 CYP1A2-substrate: 0.22
CYP2C19-inhibitor: 0.535 CYP2C19-substrate: 0.112
CYP2C9-inhibitor: 0.29 CYP2C9-substrate: 0.954
CYP2D6-inhibitor: 0.474 CYP2D6-substrate: 0.25
CYP3A4-inhibitor: 0.328 CYP3A4-substrate: 0.068

ADMET: Excretion

Clearance (CL): 3.196 Half-life (T1/2): 0.354

ADMET: Toxicity

hERG Blockers: 0.116 Human Hepatotoxicity (H-HT): 0.018
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.078
Skin Sensitization: 0.941 Carcinogencity: 0.037
Eye Corrosion: 0.994 Eye Irritation: 0.944
Respiratory Toxicity: 0.219
*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
ENC001677 0.878 D0O1TC 0.515
ENC001690 0.870 D0O1PH 0.493
ENC001693 0.850 D0UE9X 0.470
ENC001681 0.727 D0OR6A 0.424
ENC001655 0.711 D05ATI 0.359
ENC001691 0.704 D09SRR 0.337
ENC001706 0.690 D0Z5BC 0.333
ENC001689 0.656 D0Z5SM 0.324
ENC001645 0.655 D0H2YX 0.323
ENC001694 0.648 D0XN8C 0.303
*Note: the compound similarity was calculated by RDKIT.