NPs Basic Information

Name
3,4-Dimethoxy-2,5-bis(4-methoxyphenyl)phenol
Molecular Formula C22H22O5
IUPAC Name*
3,4-dimethoxy-2,5-bis(4-methoxyphenyl)phenol
SMILES
COC1=CC=C(C=C1)C2=CC(=C(C(=C2OC)OC)C3=CC=C(C=C3)OC)O
InChI
InChI=1S/C22H22O5/c1-24-16-9-5-14(6-10-16)18-13-19(23)20(22(27-4)21(18)26-3)15-7-11-17(25-2)12-8-15/h5-13,23H,1-4H3
InChIKey
PWJWVNUGXDCMKF-UHFFFAOYSA-N
Synonyms
6'-hydroxy-4,2',3',4''-tetramethoxy-p-terphenyl; CHEMBL2289484; J3.646.099G; 2,5-Bis(4-methoxyphenyl)-3,4-dimethoxyphenol; 3,4-dimethoxy-2,5-bis(4-methoxyphenyl)phenol
CAS NA
PubChem CID 71764479
ChEMBL ID CHEMBL2289484
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Terphenyls
          • Direct Parent: P-terphenyls

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 366.4 ALogp: 4.7
HBD: 1 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 57.2 Aromatic Rings: 3
Heavy Atoms: 27 QED Weighted: 0.651

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.647 MDCK Permeability: 0.00003790
Pgp-inhibitor: 0.946 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.036

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.02 Plasma Protein Binding (PPB): 97.47%
Volume Distribution (VD): 0.534 Fu: 1.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.832 CYP1A2-substrate: 0.958
CYP2C19-inhibitor: 0.879 CYP2C19-substrate: 0.186
CYP2C9-inhibitor: 0.827 CYP2C9-substrate: 0.949
CYP2D6-inhibitor: 0.157 CYP2D6-substrate: 0.957
CYP3A4-inhibitor: 0.63 CYP3A4-substrate: 0.845

ADMET: Excretion

Clearance (CL): 5.393 Half-life (T1/2): 0.105

ADMET: Toxicity

hERG Blockers: 0.729 Human Hepatotoxicity (H-HT): 0.084
Drug-inuced Liver Injury (DILI): 0.9 AMES Toxicity: 0.399
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.081
Skin Sensitization: 0.446 Carcinogencity: 0.064
Eye Corrosion: 0.003 Eye Irritation: 0.238
Respiratory Toxicity: 0.049
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.