Natural Product: ENC005868

NPs Basic Information

Download MOL File
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

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: 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.