Natural Product: ENC000023

NPs Basic Information

Download MOL File
Name
3-Phenyl-propenal
Molecular Formula C9H8O
IUPAC Name*
3-phenylprop-2-enal
SMILES
C1=CC=C(C=C1)C=CC=O
InChI
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H
InChIKey
KJPRLNWUNMBNBZ-UHFFFAOYSA-N
Synonyms
3-phenyl-propenal; Aldehyd skoricovy; formylstyrene; NSC 16935; 3-phenyl-prop-2-enal; DSSTox_CID_4835; Propenaldehyde, 3-phenyl-; 3-phenyl-2-propen-1-one; DSSTox_RID_83510; DSSTox_GSID_24835; 2-Propenaldehyde, 3-phenyl-; SCHEMBL5817749; CHEMBL3187944; DTXSID1024835; Tox21_200272; AKOS025243266; NCGC00257826-01; CAS-104-55-2; DB-003616; FT-0631572; FT-0696806; FT-0697676
CAS 104-55-2
PubChem CID 307
ChEMBL ID CHEMBL3187944
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Cinnamaldehydes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cinnamaldehydes

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: 132.16 ALogp: 1.9
HBD: 0 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.446

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.467 MDCK Permeability: 0.00002120
Pgp-inhibitor: 0 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.981 Plasma Protein Binding (PPB): 87.87%
Volume Distribution (VD): 1.629 Fu: 11.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.938 CYP1A2-substrate: 0.29
CYP2C19-inhibitor: 0.234 CYP2C19-substrate: 0.664
CYP2C9-inhibitor: 0.104 CYP2C9-substrate: 0.686
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.838
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.242

ADMET: Excretion

Clearance (CL): 5.501 Half-life (T1/2): 0.813

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.365
Drug-inuced Liver Injury (DILI): 0.146 AMES Toxicity: 0.869
Rat Oral Acute Toxicity: 0.743 Maximum Recommended Daily Dose: 0.484
Skin Sensitization: 0.96 Carcinogencity: 0.535
Eye Corrosion: 0.511 Eye Irritation: 0.993
Respiratory Toxicity: 0.953
*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
ENC000012 0.625 D01ZJK 0.579
ENC001091 0.579 D0L1WV 0.393
ENC001615 0.568 D0X9RY 0.385
ENC001736 0.538 D05OIS 0.368
ENC000204 0.529 D0T3LF 0.326
ENC001616 0.500 D05BMG 0.326
ENC001443 0.449 D0H0HJ 0.326
ENC000053 0.447 D0R1CR 0.319
ENC000801 0.404 D0P9AC 0.318
ENC000052 0.400 D0U0RZ 0.311
*Note: the compound similarity was calculated by RDKIT.