Natural Product: ENC002755

NPs Basic Information

Download MOL File
Name
6'-O-Desmethylterphenyllin
Molecular Formula C19H16O5
IUPAC Name*
2,5-bis(4-hydroxyphenyl)-4-methoxybenzene-1,3-diol
SMILES
COC1=C(C(=C(C=C1C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C19H16O5/c1-24-19-15(11-2-6-13(20)7-3-11)10-16(22)17(18(19)23)12-4-8-14(21)9-5-12/h2-10,20-23H,1H3
InChIKey
ZMEOGHAIJYBVMI-UHFFFAOYSA-N
Synonyms
6'-O-Desmethylterphenyllin; 5'-O-Desmethylterphenyllin; CHEMBL1801782; CHEBI:67399; 5'-Desmethylterphenyllin; DTXSID001220990; BDBM50347539; Q27135861; 3'-Methoxy-1,1':4',1''-terphenyl-2',4,4'',6'-tetrol; 3'-Methoxy[1,1':4',1''-terphenyl]-2',4,4'',6'-tetrol; 1299485-87-2
CAS 1299485-87-2
PubChem CID 53262748
ChEMBL ID CHEMBL1801782
*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: 324.3 ALogp: 3.7
HBD: 4 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 90.2 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.569

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.937 MDCK Permeability: 0.00001020
Pgp-inhibitor: 0.016 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.92
30% Bioavailability (F30%): 0.892

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.016 Plasma Protein Binding (PPB): 99.78%
Volume Distribution (VD): 0.589 Fu: 1.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.944 CYP1A2-substrate: 0.355
CYP2C19-inhibitor: 0.849 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.653 CYP2C9-substrate: 0.936
CYP2D6-inhibitor: 0.733 CYP2D6-substrate: 0.885
CYP3A4-inhibitor: 0.6 CYP3A4-substrate: 0.241

ADMET: Excretion

Clearance (CL): 9.396 Half-life (T1/2): 0.783

ADMET: Toxicity

hERG Blockers: 0.195 Human Hepatotoxicity (H-HT): 0.03
Drug-inuced Liver Injury (DILI): 0.906 AMES Toxicity: 0.476
Rat Oral Acute Toxicity: 0.33 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.879 Carcinogencity: 0.135
Eye Corrosion: 0.003 Eye Irritation: 0.908
Respiratory Toxicity: 0.087
*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
ENC000826 0.803 D00LFB 0.370
ENC005038 0.763 D09ZQN 0.367
ENC002756 0.744 D0Y2NE 0.367
ENC005869 0.667 D0JY8T 0.331
ENC005039 0.655 D03UOT 0.328
ENC005870 0.647 D01XBA 0.328
ENC005871 0.647 D06TJJ 0.324
ENC002858 0.588 D0J7RK 0.316
ENC001998 0.551 D04AIT 0.316
ENC000822 0.547 D0K8KX 0.309
*Note: the compound similarity was calculated by RDKIT.