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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.