Natural Product: ENC000552

NPs Basic Information

Download MOL File
Name
2,5-Dimethylbenzaldehyde
Molecular Formula C9H10O
IUPAC Name*
2,5-dimethylbenzaldehyde
SMILES
CC1=CC(=C(C=C1)C)C=O
InChI
InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3
InChIKey
SMUVABOERCFKRW-UHFFFAOYSA-N
Synonyms
2,5-DIMETHYLBENZALDEHYDE; 5779-94-2; Isoxylaldehyde; Benzaldehyde, 2,5-dimethyl-; 2,5-DiMethyl-Benzaldehyde; 6M224X1615; UNII-6M224X1615; EINECS 227-303-2; YSWG666; SCHEMBL268706; DTXSID0075449; 2,5-Dimethylbenzaldehyde, 99%; CHEBI:173203; ZINC2012003; MFCD00003342; AKOS000120289; AC-28485; AS-58131; DB-024140; CS-0153345; FT-0610453; EN300-20658; A831605; W-105442; Q27265131; Z104479610
CAS 5779-94-2
PubChem CID 22015
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoyl derivatives
          • Direct Parent: Benzoyl derivatives

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: 134.17 ALogp: 2.1
HBD: 0 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.54

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.36 MDCK Permeability: 0.00002470
Pgp-inhibitor: 0 Pgp-substrate: 0.023
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.985 Plasma Protein Binding (PPB): 85.14%
Volume Distribution (VD): 1.104 Fu: 15.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.935 CYP1A2-substrate: 0.923
CYP2C19-inhibitor: 0.66 CYP2C19-substrate: 0.787
CYP2C9-inhibitor: 0.122 CYP2C9-substrate: 0.686
CYP2D6-inhibitor: 0.034 CYP2D6-substrate: 0.879
CYP3A4-inhibitor: 0.063 CYP3A4-substrate: 0.338

ADMET: Excretion

Clearance (CL): 5.43 Half-life (T1/2): 0.559

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.019
Drug-inuced Liver Injury (DILI): 0.058 AMES Toxicity: 0.081
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.434
Skin Sensitization: 0.266 Carcinogencity: 0.243
Eye Corrosion: 0.987 Eye Irritation: 0.997
Respiratory Toxicity: 0.962
*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
ENC000649 0.742 D06GIP 0.366
ENC000180 0.545 D05VIX 0.339
ENC000498 0.500 D0E9CD 0.326
ENC001744 0.476 D01PJR 0.280
ENC001334 0.459 D0X0RI 0.265
ENC000414 0.444 D01PZD 0.258
ENC000614 0.417 D02WCI 0.241
ENC000239 0.400 D03WEX 0.239
ENC000734 0.385 D0X4RN 0.237
ENC000172 0.385 D0T3NY 0.236
*Note: the compound similarity was calculated by RDKIT.