Natural Product: ENC002858

NPs Basic Information

Download MOL File
Name
4''-Deoxyterphenyllin
Molecular Formula C20H18O4
IUPAC Name*
2-(4-hydroxyphenyl)-3,6-dimethoxy-5-phenylphenol
SMILES
COC1=C(C(=C(C(=C1)C2=CC=CC=C2)OC)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C20H18O4/c1-23-17-12-16(13-6-4-3-5-7-13)20(24-2)19(22)18(17)14-8-10-15(21)11-9-14/h3-12,21-22H,1-2H3
InChIKey
LVUGIAPKIURDNR-UHFFFAOYSA-N
Synonyms
4''-Deoxyterphenyllin; CHEBI:67535; P8MM2CV9BY; 59904-04-0; CHEMBL1951870; (1,1':4',1''-Terphenyl)-2',4-diol, 3',6'-dimethoxy-; 4-Deoxyterphenyllin; 4'-Deoxyterphenyllin; UNII-P8MM2CV9BY; 4''''-Deoxyterphenyllin; DTXSID201236995; BDBM50457918; Q27136004; 3',6'-dimethoxy-1,1':4',1''-terphenyl-2',4-diol; 3',6'-Dimethoxy[1,1':4',1''-terphenyl]-2',4-diol
CAS 59904-04-0
PubChem CID 57345621
ChEMBL ID CHEMBL1951870
*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: 322.4 ALogp: 4.4
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 58.9 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.713

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.831 MDCK Permeability: 0.00001830
Pgp-inhibitor: 0.028 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.036
30% Bioavailability (F30%): 0.024

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.064 Plasma Protein Binding (PPB): 99.68%
Volume Distribution (VD): 0.624 Fu: 1.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.954 CYP1A2-substrate: 0.846
CYP2C19-inhibitor: 0.961 CYP2C19-substrate: 0.072
CYP2C9-inhibitor: 0.806 CYP2C9-substrate: 0.931
CYP2D6-inhibitor: 0.487 CYP2D6-substrate: 0.914
CYP3A4-inhibitor: 0.608 CYP3A4-substrate: 0.474

ADMET: Excretion

Clearance (CL): 5.995 Half-life (T1/2): 0.606

ADMET: Toxicity

hERG Blockers: 0.186 Human Hepatotoxicity (H-HT): 0.036
Drug-inuced Liver Injury (DILI): 0.882 AMES Toxicity: 0.145
Rat Oral Acute Toxicity: 0.113 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.579 Carcinogencity: 0.172
Eye Corrosion: 0.003 Eye Irritation: 0.557
Respiratory Toxicity: 0.121
*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
ENC005037 0.805 D0L6DA 0.383
ENC000826 0.747 D0H6TP 0.383
ENC002759 0.747 D0Y7EM 0.373
ENC005870 0.720 D0Q9ON 0.371
ENC005871 0.720 D0R2OA 0.362
ENC005039 0.687 D06TJJ 0.359
ENC002453 0.656 D05UWI 0.356
ENC005869 0.640 D05VLS 0.354
ENC005866 0.634 D0YB1G 0.351
ENC005865 0.634 D09VXM 0.350
*Note: the compound similarity was calculated by RDKIT.