Natural Product: ENC001808

NPs Basic Information

Download MOL File
Name
(E,Z)-2,4-Decadienal
Molecular Formula C10H16O
IUPAC Name*
(2E,4Z)-deca-2,4-dienal
SMILES
CCCCC/C=C\C=C\C=O
InChI
InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6-,9-8+
InChIKey
JZQKTMZYLHNFPL-NMMTYZSQSA-N
Synonyms
(E,Z)-2,4-Decadienal; (2E,4Z)-deca-2,4-dienal; 25152-83-4; 2E,4Z-Decadienal; 2e,4e-decadienal; 2-trans,4-trans-decadienal; (E,E)-2,4-Decanedienal; (E,E)-deca-2,4-dienal; Deca-2(E),4(E)-dienal; (E)-2,(E)-4-decadienal; trans-2,cis-4-Decadienal; 2,4-Decadienal, (E,Z)-; 2,4-Decadienal, (2E,4Z)-; (2E,4Z)-Decadienal; (E,E)-2,4-Decadecenal; Deca-2(E),4(Z)-dienal; SCHEMBL1301734; DTXSID9058739; FEMA 3135; LMFA06000146; ZINC13433325
CAS 25152-83-4
PubChem CID 6427087
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Medium-chain aldehydes

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: 152.23 ALogp: 3.2
HBD: 0 HBA: 1
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.245

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.562 MDCK Permeability: 0.00002610
Pgp-inhibitor: 0.007 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.992 Plasma Protein Binding (PPB): 47.64%
Volume Distribution (VD): 1.185 Fu: 31.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.457 CYP1A2-substrate: 0.679
CYP2C19-inhibitor: 0.095 CYP2C19-substrate: 0.769
CYP2C9-inhibitor: 0.031 CYP2C9-substrate: 0.763
CYP2D6-inhibitor: 0.028 CYP2D6-substrate: 0.832
CYP3A4-inhibitor: 0.05 CYP3A4-substrate: 0.212

ADMET: Excretion

Clearance (CL): 5.601 Half-life (T1/2): 0.687

ADMET: Toxicity

hERG Blockers: 0.037 Human Hepatotoxicity (H-HT): 0.414
Drug-inuced Liver Injury (DILI): 0.015 AMES Toxicity: 0.884
Rat Oral Acute Toxicity: 0.891 Maximum Recommended Daily Dose: 0.81
Skin Sensitization: 0.984 Carcinogencity: 0.648
Eye Corrosion: 0.984 Eye Irritation: 0.989
Respiratory Toxicity: 0.961
*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
ENC001600 1.000 D0UE9X 0.313
ENC001724 0.838 D01QLH 0.293
ENC001597 0.750 D0O1TC 0.288
ENC001598 0.686 D06FEA 0.235
ENC001599 0.632 D0O1PH 0.228
ENC001654 0.606 D0N3NO 0.221
ENC001601 0.585 D0OR6A 0.217
ENC001683 0.472 D0AY9Q 0.197
ENC005508 0.464 D09SRR 0.191
ENC005507 0.448 D0G2MW 0.190
*Note: the compound similarity was calculated by RDKIT.