Natural Product: ENC001708

NPs Basic Information

Download MOL File
Name
(Z)-9-Tricosene
Molecular Formula C23H46
IUPAC Name*
(Z)-tricos-9-ene
SMILES
CCCCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17-
InChIKey
IGOWHGRNPLFNDJ-ZPHPHTNESA-N
Synonyms
Muscalure; cis-9-Tricosene; 27519-02-4; (Z)-9-Tricosene; (Z)-tricos-9-ene; 9-Tricosene, (9Z)-; cis-Tricos-9-ene; 9-Tricosene, (Z)-; 9Z-Tricosene; (9Z)-Tricosene; 6BSP6HFW73; Flybait; Muscamone; Caswell No. 883C; (9Z)-9-Tricosene; EINECS 248-505-7; ENT 35349; UNII-6BSP6HFW73; EPA Pesticide Chemical Code 103201; BRN 1841622; AI3-35349; MFCD00008988; (9Z)-tricos-9-ene; MUSCALURE [MI]; Z-9-TRICOSENE; (9Z)-9-Tricosene #; TRICOSENE, Z-9-; (Z)-9-Tricosene, 97%; CHEMBL1894305; DTXSID0032653; ZINC6920413; LMFA11000117; 9Z-Tricosene CAS 27519-02-4; AKOS024462408; AM84868; NCGC00163763-01; AS-14813; T1242; Muscalure, PESTANAL(R), analytical standard; A819098; Q135445; J-016797
CAS 27519-02-4
PubChem CID 5365075
ChEMBL ID CHEMBL1894305
*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: 322.6 ALogp: 11.7
HBD: 0 HBA: 0
Rotatable Bonds: 19 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 23 QED Weighted: 0.145

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.032 MDCK Permeability: 0.00001020
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.659
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 100.05%
Volume Distribution (VD): 5.206 Fu: 0.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.08 CYP1A2-substrate: 0.169
CYP2C19-inhibitor: 0.206 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.057 CYP2C9-substrate: 0.968
CYP2D6-inhibitor: 0.321 CYP2D6-substrate: 0.131
CYP3A4-inhibitor: 0.226 CYP3A4-substrate: 0.035

ADMET: Excretion

Clearance (CL): 4.053 Half-life (T1/2): 0.165

ADMET: Toxicity

hERG Blockers: 0.591 Human Hepatotoxicity (H-HT): 0.012
Drug-inuced Liver Injury (DILI): 0.079 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.051
Skin Sensitization: 0.973 Carcinogencity: 0.029
Eye Corrosion: 0.99 Eye Irritation: 0.967
Respiratory Toxicity: 0.425
*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
ENC001689 0.910 D00AOJ 0.595
ENC001674 0.882 D0O1PH 0.583
ENC001706 0.866 D07ILQ 0.512
ENC001692 0.838 D00FGR 0.495
ENC001681 0.821 D0Z5SM 0.458
ENC001707 0.786 D0O1TC 0.398
ENC000428 0.768 D05ATI 0.390
ENC001710 0.766 D0T9TJ 0.387
ENC001553 0.766 D00STJ 0.382
ENC000285 0.761 D0OR6A 0.370
*Note: the compound similarity was calculated by RDKIT.