Natural Product: ENC000557

NPs Basic Information

Download MOL File
Name
1-Heptadecene
Molecular Formula C17H34
IUPAC Name*
heptadec-1-ene
SMILES
CCCCCCCCCCCCCCCC=C
InChI
InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3
InChIKey
ADOBXTDBFNCOBN-UHFFFAOYSA-N
Synonyms
1-HEPTADECENE; heptadec-1-ene; 6765-39-5; HEPTADECENE; Hexahydroaplotaxene; 26266-05-7; NSC 77132; 64743-02-8; NSC-77132; P33057D09T; heptadecen; UNII-P33057D09T; EINECS 229-825-6; EINECS 247-567-2; EINECS 265-207-2; MFCD00009000; C30-38 olefin; 1-Heptadecene, 98%; AI3-36483; UNII-04DAD0KDZ0; 04DAD0KDZ0; CHEBI:64502; DTXSID00873236; NSC77132; LMFA11000318; ZINC59201194; AKOS015912747; 1-heptadecene [standard material for gc]; DB-055053; FT-0607874; H0372; S0347; D90849; Q27104917
CAS 6765-39-5
PubChem CID 23217
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: 238.5 ALogp: 9.5
HBD: 0 HBA: 0
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.236

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.784 MDCK Permeability: 0.00001080
Pgp-inhibitor: 0.003 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.205
30% Bioavailability (F30%): 0.863

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.201 Plasma Protein Binding (PPB): 100.09%
Volume Distribution (VD): 2.927 Fu: 1.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.32 CYP1A2-substrate: 0.191
CYP2C19-inhibitor: 0.411 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.124 CYP2C9-substrate: 0.942
CYP2D6-inhibitor: 0.337 CYP2D6-substrate: 0.241
CYP3A4-inhibitor: 0.448 CYP3A4-substrate: 0.059

ADMET: Excretion

Clearance (CL): 4.356 Half-life (T1/2): 0.068

ADMET: Toxicity

hERG Blockers: 0.143 Human Hepatotoxicity (H-HT): 0.008
Drug-inuced Liver Injury (DILI): 0.05 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.966 Carcinogencity: 0.058
Eye Corrosion: 0.995 Eye Irritation: 0.959
Respiratory Toxicity: 0.306
*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 0.942 D07ILQ 0.603
ENC000425 0.939 D0Z5SM 0.585
ENC000589 0.891 D00AOJ 0.547
ENC000573 0.878 D05ATI 0.500
ENC000475 0.816 D00FGR 0.494
ENC000715 0.766 D0O1PH 0.494
ENC000379 0.759 D0Z5BC 0.441
ENC000426 0.759 D0P1RL 0.364
ENC000510 0.755 D0T9TJ 0.349
ENC000082 0.719 D05QNO 0.347
*Note: the compound similarity was calculated by RDKIT.