Natural Product: ENC001334

NPs Basic Information

Download MOL File
Name
2,6-Dimethylbenzaldehyde
Molecular Formula C9H10O
IUPAC Name*
2,6-dimethylbenzaldehyde
SMILES
CC1=C(C(=CC=C1)C)C=O
InChI
InChI=1S/C9H10O/c1-7-4-3-5-8(2)9(7)6-10/h3-6H,1-2H3
InChIKey
QOJQBWSZHCKOLL-UHFFFAOYSA-N
Synonyms
2,6-Dimethylbenzaldehyde; 1123-56-4; BENZALDEHYDE, 2,6-DIMETHYL-; MFCD00128003; m-Xylene-2-carboxaldehyde; 2,6-DiMethyl-Benzaldehyde; 2,6-dimethylbenzaldehyd; 2,6-Dimethyl benzaldehyde; SCHEMBL66979; 2,6-Dimethylbenzaldehyde, 97%; DTXSID40342693; ZINC2582001; BBL103183; CL8253; STL556993; AKOS005255233; CS-W007640; PS-6110; SY002379; DB-005896; A2257; AM20050097; D3681; FT-0633367; EN300-82115; A802559; W-204781; F8889-9343; Z1233237340
CAS 1123-56-4
PubChem CID 583841
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: -4.321 MDCK Permeability: 0.00002670
Pgp-inhibitor: 0 Pgp-substrate: 0.061
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.956 Plasma Protein Binding (PPB): 80.34%
Volume Distribution (VD): 1.289 Fu: 20.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.93 CYP1A2-substrate: 0.89
CYP2C19-inhibitor: 0.712 CYP2C19-substrate: 0.804
CYP2C9-inhibitor: 0.108 CYP2C9-substrate: 0.734
CYP2D6-inhibitor: 0.043 CYP2D6-substrate: 0.867
CYP3A4-inhibitor: 0.091 CYP3A4-substrate: 0.334

ADMET: Excretion

Clearance (CL): 5.672 Half-life (T1/2): 0.666

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.021
Drug-inuced Liver Injury (DILI): 0.109 AMES Toxicity: 0.671
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.569
Skin Sensitization: 0.693 Carcinogencity: 0.576
Eye Corrosion: 0.978 Eye Irritation: 0.997
Respiratory Toxicity: 0.972
*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
ENC000364 0.545 D01PJR 0.422
ENC000179 0.485 D0X0RI 0.409
ENC000649 0.459 D0X4RN 0.352
ENC000552 0.459 D0WO8W 0.328
ENC000414 0.405 D0G7DJ 0.306
ENC000180 0.378 D0U3DU 0.302
ENC000614 0.378 D09RHQ 0.297
ENC000390 0.366 D0E9CD 0.295
ENC000239 0.361 D0H7AV 0.292
ENC000240 0.361 D0A0FL 0.284
*Note: the compound similarity was calculated by RDKIT.