NPs Basic Information

Name
2,4-Hexadienal
Molecular Formula C6H8O
IUPAC Name*
(2E,4E)-hexa-2,4-dienal
SMILES
C/C=C/C=C/C=O
InChI
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
InChIKey
BATOPAZDIZEVQF-MQQKCMAXSA-N
Synonyms
2,4-HEXADIENAL; 142-83-6; Hexa-2,4-dienal; Sorbaldehyde; Sorbic aldehyde; trans,trans-2,4-Hexadienal; (2E,4E)-hexa-2,4-dienal; 2,4-Hexadienal, (2E,4E)-; (E,E)-2,4-hexadienal; 80466-34-8; (2E,4E)-2,4-Hexadienal; 2,4-Hexadienal, (E,E)-; FEMA No. 3429; trans,trans-Hexa-2,4-dienal; 2,4-Hexadienal, trans,trans-; (E,E)-2,4-Hexadien-1-al; Hexadienal; CHEBI:82334; 878K4I6N7T; 2-Propyleneacrolein; 3-Propyleneacrolein; 2,4-Hexadienal (89% trans,trans-, 11% cis,trans-); 1,3-Pentadiene-1-carboxaldehyde; CCRIS 4030; HSDB 7239; (2E,4E)-Hexadienal; EINECS 205-564-3; 2,4-(e-e)-hexadienal; BRN 1698401; (E,E)-hexa-2,4-dienal; UNII-878K4I6N7T; (E)-2,(E)-4-Hexadienal; AI3-31142; NSC-16184; NSC-68096; trans,trans-2,4-Hexadien-1-al; MFCD00007004; 73506-81-7; e,e-2,4-hexadienal; trans-2,4-hexadienal; t,t-2,4-Hexadienal; (2E,4E) hexadienal; hexadienal (2e,4e-); DSSTox_CID_5391; (2E)-2,4-Hexadienal; 2,4-(E,E)-Hexadienal; DSSTox_RID_77769; DSSTox_GSID_25391; (2e,4z)-2,4-hexadienal; 4-01-00-03545 (Beilstein Handbook Reference); CHEMBL1576086; DTXSID2025391; Hexa-2,4-dienal, (E,E)-; 2,4-HEXADIENAL [HSDB]; (2E,4E)-2,4-Hexadienal #; n-Hex-2,4-dienal, trans,trans-; 2,4-Hexadien-1-al, (E,E)-; trans,trans-2,4-Hexadienal, 95%; ZINC1733897; Tox21_200834; LMFA06000006; AKOS015915466; trans,trans-2,4-Hexadienal, >=95%; NCGC00090786-01; NCGC00090786-02; NCGC00090786-03; NCGC00258388-01; CAS-142-83-6; 2,4-Hexadienal, predominantly trans,trans; DB-003137; TRANS,TRANS-2,4-HEXADIENAL [FHFI]; H0581; C19249; D90909; EN300-113666; trans,trans-2,4-Hexadienal, analytical standard; A807974; A929664; J-007704; Q27155883
CAS 142-83-6
PubChem CID 637564
ChEMBL ID CHEMBL1576086
*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: 96.13 ALogp: 1.2
HBD: 0 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 7 QED Weighted: 0.291

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.327 MDCK Permeability: 0.00002610
Pgp-inhibitor: 0 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.996 Plasma Protein Binding (PPB): 53.56%
Volume Distribution (VD): 1.301 Fu: 49.06%

ADMET: Metabolism

CYP1A2-inhibitor: 0.207 CYP1A2-substrate: 0.439
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.759
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.627
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.876
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.2

ADMET: Excretion

Clearance (CL): 4.699 Half-life (T1/2): 0.733

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.547
Drug-inuced Liver Injury (DILI): 0.06 AMES Toxicity: 0.805
Rat Oral Acute Toxicity: 0.968 Maximum Recommended Daily Dose: 0.909
Skin Sensitization: 0.969 Carcinogencity: 0.772
Eye Corrosion: 0.952 Eye Irritation: 0.994
Respiratory Toxicity: 0.955
*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
ENC001808 0.429 D03ZFG 0.145
ENC001600 0.429 D02DGU 0.114
ENC001733 0.394 D00DKK 0.114
ENC001725 0.367 D0G3PI 0.114
ENC001724 0.366 D0T3NY 0.111
ENC001463 0.353 D0FG6M 0.111
ENC001654 0.281 D05QDC 0.107
ENC003396 0.279 D0UE9X 0.101
ENC001740 0.263 D0S7WX 0.101
ENC001597 0.257 D0B1IP 0.099
*Note: the compound similarity was calculated by RDKIT.