Natural Product: ENC002452

NPs Basic Information

Download MOL File
Name
Prenylterphenyllin
Molecular Formula C25H26O5
IUPAC Name*
2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILES
CC(=CCC1=C(C=CC(=C1)C2=C(C=C(C(=C2O)OC)C3=CC=C(C=C3)O)OC)O)C
InChI
InChI=1S/C25H26O5/c1-15(2)5-6-17-13-18(9-12-21(17)27)23-22(29-3)14-20(25(30-4)24(23)28)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3
InChIKey
YEVBMDOXFLFVJJ-UHFFFAOYSA-N
Synonyms
PRENYLTERPHENYLLIN; CHEBI:67533; Prenyltherphenyllin; CHEMBL1795464; DTXSID601315915; BDBM50457902; Q27136002; 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol; 3',6'-dimethoxy-3-(3-methylbut-2-en-1-yl)-1,1':4',1''-terphenyl-2',4,4''-triol; 959124-85-7
CAS 959124-85-7
PubChem CID 23630784
ChEMBL ID CHEMBL1795464
*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

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

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 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

NPs Physi-Chem Properties

Molecular Weight: 406.5 ALogp: 6.0
HBD: 3 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 79.2 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.45

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.857 MDCK Permeability: 0.00001270
Pgp-inhibitor: 0.336 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.826
30% Bioavailability (F30%): 0.199

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.006 Plasma Protein Binding (PPB): 98.95%
Volume Distribution (VD): 0.743 Fu: 1.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.848 CYP1A2-substrate: 0.727
CYP2C19-inhibitor: 0.957 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.847 CYP2C9-substrate: 0.942
CYP2D6-inhibitor: 0.694 CYP2D6-substrate: 0.918
CYP3A4-inhibitor: 0.448 CYP3A4-substrate: 0.377

ADMET: Excretion

Clearance (CL): 9.529 Half-life (T1/2): 0.496

ADMET: Toxicity

hERG Blockers: 0.085 Human Hepatotoxicity (H-HT): 0.135
Drug-inuced Liver Injury (DILI): 0.753 AMES Toxicity: 0.064
Rat Oral Acute Toxicity: 0.083 Maximum Recommended Daily Dose: 0.083
Skin Sensitization: 0.65 Carcinogencity: 0.045
Eye Corrosion: 0.003 Eye Irritation: 0.572
Respiratory Toxicity: 0.199
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002776 0.953 D06GCK 0.357
ENC005867 0.837 D0Q9ON 0.333
ENC005868 0.837 D0Q0PR 0.329
ENC002758 0.787 D0J7RK 0.295
ENC002453 0.783 D0AZ8C 0.293
ENC005039 0.742 D07MGA 0.286
ENC002011 0.720 D06FOU 0.279
ENC000826 0.663 D0K8KX 0.277
ENC005870 0.625 D06KYN 0.276
ENC005871 0.625 D09ZQN 0.275
*Note: the compound similarity was calculated by RDKIT.