Natural Product: ENC000692

NPs Basic Information

Download MOL File
Name
3,5-Dimethylanisole
Molecular Formula C9H12O
IUPAC Name*
1-methoxy-3,5-dimethylbenzene
SMILES
CC1=CC(=CC(=C1)OC)C
InChI
InChI=1S/C9H12O/c1-7-4-8(2)6-9(5-7)10-3/h4-6H,1-3H3
InChIKey
JCHJBEZBHANKGA-UHFFFAOYSA-N
Synonyms
3,5-Dimethylanisole; 874-63-5; 1-Methoxy-3,5-dimethylbenzene; Benzene, 1-methoxy-3,5-dimethyl-; 5-Methoxy-m-xylene; GP3L97PZB8; NSC-406910; 1-methoxy-3,5-dimethyl-benzene; 3,5-dimethylanisol; EINECS 212-865-3; MFCD00008398; NSC406910; 3,5-Dimethylanizole; AI3-11303; Anisole, 3,5-dimethyl; UNII-GP3L97PZB8; NCIOpen2_003733; SCHEMBL145855; 5-Methoxy-1,3-dimethylbenzene; SCHEMBL13322156; 3,5-Dimethylanisole, >=99%; 3,5-Dimethylphenyl methyl ether; JCHJBEZBHANKGA-UHFFFAOYSA-; DTXSID40236326; 1-Methoxy-3,5-dimethylbenzene #; ZINC967263; AMY12543; AKOS008948118; NSC 406910; PS-6237; DB-031939; CS-0146244; D2441; FT-0614686; EN300-86201; A842223; W-104021
CAS 874-63-5
PubChem CID 70126
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenol ethers
        • Subclass: Anisoles
          • Direct Parent: Anisoles

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: 136.19 ALogp: 2.7
HBD: 0 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 9.2 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.576

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.363 MDCK Permeability: 0.00002200
Pgp-inhibitor: 0.003 Pgp-substrate: 0.02
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.586
30% Bioavailability (F30%): 0.7

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.955 Plasma Protein Binding (PPB): 91.16%
Volume Distribution (VD): 1.299 Fu: 5.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.891 CYP1A2-substrate: 0.94
CYP2C19-inhibitor: 0.792 CYP2C19-substrate: 0.905
CYP2C9-inhibitor: 0.134 CYP2C9-substrate: 0.806
CYP2D6-inhibitor: 0.53 CYP2D6-substrate: 0.916
CYP3A4-inhibitor: 0.166 CYP3A4-substrate: 0.483

ADMET: Excretion

Clearance (CL): 11.174 Half-life (T1/2): 0.75

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.184
Drug-inuced Liver Injury (DILI): 0.145 AMES Toxicity: 0.056
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.086
Skin Sensitization: 0.589 Carcinogencity: 0.184
Eye Corrosion: 0.976 Eye Irritation: 0.994
Respiratory Toxicity: 0.113
*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
ENC000736 0.676 D0S5CH 0.440
ENC000242 0.594 D09GYT 0.288
ENC000491 0.440 D06GIP 0.273
ENC001186 0.426 D0DJ1B 0.254
ENC000349 0.425 D05CKR 0.250
ENC000979 0.411 D0T1LK 0.246
ENC002445 0.396 D0X0RI 0.240
ENC005289 0.393 D0E9CD 0.239
ENC004151 0.388 D0FA2O 0.233
ENC005291 0.375 D05VIX 0.230
*Note: the compound similarity was calculated by RDKIT.