Natural Product: ENC005037

NPs Basic Information

Download MOL File
Name
4″-deoxy-2′-methoxyterphenyllin
Molecular Formula C21H20O4
IUPAC Name*
4-(2,3,6-trimethoxy-4-phenylphenyl)phenol
SMILES
COc1cc(-c2ccccc2)c(OC)c(OC)c1-c1ccc(O)cc1
InChI
InChI=1S/C21H20O4/c1-23-18-13-17(14-7-5-4-6-8-14)20(24-2)21(25-3)19(18)15-9-11-16(22)12-10-15/h4-13,22H,1-3H3
InChIKey
HNDJZPBMAVAQCH-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: 336.39 ALogp: 4.8
HBD: 1 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 47.9 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.698

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.682 MDCK Permeability: 0.00002380
Pgp-inhibitor: 0.232 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.067 Plasma Protein Binding (PPB): 98.12%
Volume Distribution (VD): 0.586 Fu: 1.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.93 CYP1A2-substrate: 0.938
CYP2C19-inhibitor: 0.968 CYP2C19-substrate: 0.136
CYP2C9-inhibitor: 0.796 CYP2C9-substrate: 0.923
CYP2D6-inhibitor: 0.167 CYP2D6-substrate: 0.927
CYP3A4-inhibitor: 0.78 CYP3A4-substrate: 0.712

ADMET: Excretion

Clearance (CL): 6.668 Half-life (T1/2): 0.38

ADMET: Toxicity

hERG Blockers: 0.406 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.763 AMES Toxicity: 0.231
Rat Oral Acute Toxicity: 0.038 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.423 Carcinogencity: 0.186
Eye Corrosion: 0.003 Eye Irritation: 0.396
Respiratory Toxicity: 0.029
*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.