Natural Product: ENC000736

NPs Basic Information

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Name
3,5-Dimethoxytoluene
Molecular Formula C9H12O2
IUPAC Name*
1,3-dimethoxy-5-methylbenzene
SMILES
CC1=CC(=CC(=C1)OC)OC
InChI
InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
InChIKey
RIZBLVRXRWHLFA-UHFFFAOYSA-N
Synonyms
3,5-Dimethoxytoluene; 4179-19-5; 1,3-Dimethoxy-5-methylbenzene; Orcinol dimethyl ether; 5-Methylresorcinol dimethyl ether; Benzene, 1,3-dimethoxy-5-methyl-; 3,5-dimethoxy toluene; Toluene, 3,5-dimethoxy-; 1,3-dimethoxy-5-methyl-benzene; MFCD00015435; EINECS 224-048-9; NSC 72352; 3,5-dimethoxy-toluene; AI3-21137; SCHEMBL12501; 3,5-Dimethoxytoluene, 98%; 1,5-dimethoxy-3-methylbenzene; 1-Methyl-3,5-dimethoxybenzene; 2,4-dimethoxy-6-methylbenzene; 5-methyl-1,3-dimethoxybenzene; Benzene,3-dimethoxy-5-methyl-; DTXSID8063339; CHEBI:141217; AMY17947; BCP30604; NSC72352; NSC-72352; ZINC12341538; AKOS006222974; CS-W010951; FS-1194; SY049574; DB-050807; D2526; FT-0614651; EN300-103512; A825658; J-640285; J-800284; W-106295; 1,3-Dimethoxy-5-methylbenzene pound>>Orcinol dimethyl ether pound>>5-Methylresorcinol dimethyl ether
CAS 4179-19-5
PubChem CID 77844
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Methoxybenzenes
          • Direct Parent: Dimethoxybenzenes

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: 152.19 ALogp: 2.2
HBD: 0 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 18.5 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.648

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.454 MDCK Permeability: 0.00002190
Pgp-inhibitor: 0.01 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.34
30% Bioavailability (F30%): 0.816

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.888 Plasma Protein Binding (PPB): 90.66%
Volume Distribution (VD): 1.476 Fu: 6.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.956 CYP1A2-substrate: 0.95
CYP2C19-inhibitor: 0.769 CYP2C19-substrate: 0.903
CYP2C9-inhibitor: 0.1 CYP2C9-substrate: 0.885
CYP2D6-inhibitor: 0.623 CYP2D6-substrate: 0.931
CYP3A4-inhibitor: 0.303 CYP3A4-substrate: 0.433

ADMET: Excretion

Clearance (CL): 11.186 Half-life (T1/2): 0.762

ADMET: Toxicity

hERG Blockers: 0.057 Human Hepatotoxicity (H-HT): 0.186
Drug-inuced Liver Injury (DILI): 0.339 AMES Toxicity: 0.083
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.077
Skin Sensitization: 0.845 Carcinogencity: 0.115
Eye Corrosion: 0.973 Eye Irritation: 0.991
Respiratory Toxicity: 0.162
*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
ENC000692 0.676 D09GYT 0.346
ENC000349 0.667 D0S5CH 0.316
ENC000982 0.423 D0B0AX 0.294
ENC005289 0.419 D02XJY 0.274
ENC000979 0.414 D01SAT 0.263
ENC003377 0.400 D0G4KG 0.258
ENC005291 0.400 D06GIP 0.255
ENC004845 0.397 D01XNB 0.244
ENC003430 0.397 D0C6DT 0.244
ENC005746 0.396 D0DJ1B 0.242
*Note: the compound similarity was calculated by RDKIT.