Natural Product: ENC005871

NPs Basic Information

Download MOL File
Name
4″-O-methxylterphenyllin, respectively
Molecular Formula C21H20O5
IUPAC Name*
2-(4-hydroxyphenyl)-3,6-dimethoxy-5-(4-methoxyphenyl)phenol
SMILES
COc1ccc(-c2cc(OC)c(-c3ccc(O)cc3)c(O)c2OC)cc1
InChI
InChI=1S/C21H20O5/c1-24-16-10-6-13(7-11-16)17-12-18(25-2)19(20(23)21(17)26-3)14-4-8-15(22)9-5-14/h4-12,22-23H,1-3H3
InChIKey
QQWBDLRTPZOHKD-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 352.39 ALogp: 4.5
HBD: 2 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 68.2 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.679

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.733 MDCK Permeability: 0.00002300
Pgp-inhibitor: 0.087 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 99.32%
Volume Distribution (VD): 0.542 Fu: 1.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.891 CYP1A2-substrate: 0.944
CYP2C19-inhibitor: 0.944 CYP2C19-substrate: 0.086
CYP2C9-inhibitor: 0.837 CYP2C9-substrate: 0.947
CYP2D6-inhibitor: 0.428 CYP2D6-substrate: 0.943
CYP3A4-inhibitor: 0.627 CYP3A4-substrate: 0.718

ADMET: Excretion

Clearance (CL): 6.498 Half-life (T1/2): 0.477

ADMET: Toxicity

hERG Blockers: 0.304 Human Hepatotoxicity (H-HT): 0.061
Drug-inuced Liver Injury (DILI): 0.884 AMES Toxicity: 0.263
Rat Oral Acute Toxicity: 0.065 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.462 Carcinogencity: 0.088
Eye Corrosion: 0.003 Eye Irritation: 0.275
Respiratory Toxicity: 0.129
*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.