Natural Product: ENC002759

NPs Basic Information

Download MOL File
Name
4''-Dehydro-3-hydroxyterphenyllin
Molecular Formula C20H18O5
IUPAC Name*
4-(2-hydroxy-3,6-dimethoxy-4-phenylphenyl)benzene-1,2-diol
SMILES
COC1=C(C(=C(C(=C1)C2=CC=CC=C2)OC)O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C20H18O5/c1-24-17-11-14(12-6-4-3-5-7-12)20(25-2)19(23)18(17)13-8-9-15(21)16(22)10-13/h3-11,21-23H,1-2H3
InChIKey
QVPSTGJFYRHFSU-UHFFFAOYSA-N
Synonyms
CHEBI:67529; 4''-dehydro-3-hydroxyterphenyllin; CHEMBL1795347; 4''-deoxy-3-hydroxyterphenyllin; DTXSID101224121; Q27135998; 3',6'-Dimethoxy-1,1':4',1''-terbenzene-3,4,2'-triol; 3',6'-Dimethoxy-1,1':4',1''-terphenyl-2',3,4-triol; 3',6'-Dimethoxy[1,1':4',1''-terphenyl]-2',3,4-triol; 1296205-84-9
CAS 1296205-84-9
PubChem CID 53262867
ChEMBL ID CHEMBL1795347
*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: 338.4 ALogp: 4.1
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 79.2 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.599

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.024 MDCK Permeability: 0.00001610
Pgp-inhibitor: 0.03 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.141
30% Bioavailability (F30%): 0.091

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.024 Plasma Protein Binding (PPB): 99.40%
Volume Distribution (VD): 0.564 Fu: 1.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.926 CYP1A2-substrate: 0.867
CYP2C19-inhibitor: 0.807 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.724 CYP2C9-substrate: 0.83
CYP2D6-inhibitor: 0.539 CYP2D6-substrate: 0.888
CYP3A4-inhibitor: 0.325 CYP3A4-substrate: 0.34

ADMET: Excretion

Clearance (CL): 7.771 Half-life (T1/2): 0.814

ADMET: Toxicity

hERG Blockers: 0.138 Human Hepatotoxicity (H-HT): 0.026
Drug-inuced Liver Injury (DILI): 0.871 AMES Toxicity: 0.346
Rat Oral Acute Toxicity: 0.257 Maximum Recommended Daily Dose: 0.062
Skin Sensitization: 0.885 Carcinogencity: 0.099
Eye Corrosion: 0.003 Eye Irritation: 0.875
Respiratory Toxicity: 0.345
*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
ENC005039 0.753 D06GCK 0.376
ENC002858 0.747 D0R2OA 0.354
ENC002453 0.736 D04AIT 0.347
ENC005040 0.694 D0K8KX 0.340
ENC000826 0.628 D0A1PX 0.333
ENC005036 0.619 D09VXM 0.330
ENC002758 0.615 D07MGA 0.323
ENC005037 0.602 D0L6DA 0.320
ENC002853 0.602 D0Y7EM 0.318
ENC002756 0.598 D04BNP 0.316
*Note: the compound similarity was calculated by RDKIT.