NPs Basic Information

Name
4-O-methylprenylterphenyllin
Molecular Formula C26H28O5
IUPAC Name*
3-(4-hydroxyphenyl)-2,5-dimethoxy-6-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]phenol
SMILES
COc1ccc(-c2c(OC)cc(-c3ccc(O)cc3)c(OC)c2O)cc1CC=C(C)C
InChI
InChI=1S/C26H28O5/c1-16(2)6-7-18-14-19(10-13-22(18)29-3)24-23(30-4)15-21(26(31-5)25(24)28)17-8-11-20(27)12-9-17/h6,8-15,27-28H,7H2,1-5H3
InChIKey
DDLPHCPTGHCTBS-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: 420.51 ALogp: 6.0
HBD: 2 HBA: 5
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 68.2 Aromatic Rings: 3
Heavy Atoms: 31 QED Weighted: 0.456

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.767 MDCK Permeability: 0.00001510
Pgp-inhibitor: 0.798 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.397
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 95.52%
Volume Distribution (VD): 0.765 Fu: 2.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.772 CYP1A2-substrate: 0.916
CYP2C19-inhibitor: 0.96 CYP2C19-substrate: 0.107
CYP2C9-inhibitor: 0.881 CYP2C9-substrate: 0.941
CYP2D6-inhibitor: 0.358 CYP2D6-substrate: 0.936
CYP3A4-inhibitor: 0.618 CYP3A4-substrate: 0.534

ADMET: Excretion

Clearance (CL): 8.529 Half-life (T1/2): 0.233

ADMET: Toxicity

hERG Blockers: 0.254 Human Hepatotoxicity (H-HT): 0.202
Drug-inuced Liver Injury (DILI): 0.82 AMES Toxicity: 0.048
Rat Oral Acute Toxicity: 0.05 Maximum Recommended Daily Dose: 0.044
Skin Sensitization: 0.277 Carcinogencity: 0.046
Eye Corrosion: 0.003 Eye Irritation: 0.121
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.