Natural Product: ENC000042

NPs Basic Information

Download MOL File
Name
2-(1H-indol-3-yl)acetaldehyde
Molecular Formula C10H9NO
IUPAC Name*
2-(1H-indol-3-yl)acetaldehyde
SMILES
C1=CC=C2C(=C1)C(=CN2)CC=O
InChI
InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
InChIKey
WHOOUMGHGSPMGR-UHFFFAOYSA-N
Synonyms
2-(1H-indol-3-yl)acetaldehyde; indole-3-acetaldehyde; 2591-98-2; Indoleacetaldehyde; 1H-indole-3-acetaldehyde; Tryptaldehyde; indol-3-ylacetaldehyde; 1H-Indol-3-ylacetaldehyde; 2-(indol-3-yl)acetaldehyde; 2-(3-Indolyl)acetaldehyde; A346H8E8WU; CCRIS 5808; indole acetaldehyde; Indol-3-acetaldehyde; (indol-3-yl)acetaldehyde; UNII-A346H8E8WU; 1H-Indol-3-ylacetaldehyde #; SCHEMBL107104; CHEBI:18086; DTXSID90180582; ZINC895327; AKOS006237176; AB02302; FT-0646077; C00637; EN300-1601797; 3AA2B26B-6E90-473F-AE5E-CBF2BB1ACB49; Q27102813
CAS 2591-98-2
PubChem CID 800
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indoles
          • Direct Parent: 3-alkylindoles

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: 159.18 ALogp: 1.3
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 32.9 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.671

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.515 MDCK Permeability: 0.00002130
Pgp-inhibitor: 0.002 Pgp-substrate: 0.044
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.055

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.743 Plasma Protein Binding (PPB): 47.49%
Volume Distribution (VD): 1.283 Fu: 47.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.958 CYP1A2-substrate: 0.778
CYP2C19-inhibitor: 0.492 CYP2C19-substrate: 0.147
CYP2C9-inhibitor: 0.051 CYP2C9-substrate: 0.904
CYP2D6-inhibitor: 0.575 CYP2D6-substrate: 0.873
CYP3A4-inhibitor: 0.124 CYP3A4-substrate: 0.16

ADMET: Excretion

Clearance (CL): 10.237 Half-life (T1/2): 0.842

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.101
Drug-inuced Liver Injury (DILI): 0.49 AMES Toxicity: 0.572
Rat Oral Acute Toxicity: 0.766 Maximum Recommended Daily Dose: 0.484
Skin Sensitization: 0.958 Carcinogencity: 0.243
Eye Corrosion: 0.729 Eye Irritation: 0.988
Respiratory Toxicity: 0.646
*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
ENC000043 0.636 D05EJG 0.571
ENC000341 0.634 D0K0KH 0.333
ENC000363 0.628 D0AN7B 0.317
ENC000140 0.571 D09ZIS 0.298
ENC004706 0.571 D0O6IZ 0.297
ENC005018 0.560 D0K1XK 0.296
ENC000694 0.560 D00YLW 0.296
ENC005609 0.560 D05OIS 0.289
ENC005757 0.533 D0BV3J 0.288
ENC000999 0.532 D0Z6UC 0.286
*Note: the compound similarity was calculated by RDKIT.