Natural Product: ENC002952

NPs Basic Information

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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

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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

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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.