Natural Product: ENC001961

NPs Basic Information

Download MOL File
Name
2-(2-Hydroxy-5-methoxyphenyl)-4-methoxyphenol
Molecular Formula C14H14O4
IUPAC Name*
2-(2-hydroxy-5-methoxyphenyl)-4-methoxyphenol
SMILES
COC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)OC)O
InChI
InChI=1S/C14H14O4/c1-17-9-3-5-13(15)11(7-9)12-8-10(18-2)4-6-14(12)16/h3-8,15-16H,1-2H3
InChIKey
ZOTPRNGZOCVFQN-UHFFFAOYSA-N
Synonyms
2,2'-Bi(4-methoxyphenol); SCHEMBL8440252; 5,5'-dimethoxybiphenyl-2,2'-diol; 5,5'-dimethoxy-2,2'-dihydroxybiphenyl; 5,5'-dimethoxy[1,1'-biphenyl]-2,2'-diol; 2-(2-hydroxy-5-methoxyphenyl)-4-methoxyphenol; 2,2'-dihydroxy-5,5'-dimethyoxy-1,1'-biphenyl; 2,2'-Dihydroxyl-5,5'-dimethoxy-1,1'-biphenyl
CAS NA
PubChem CID 10014791
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Biphenyls and derivatives
          • Direct Parent: Biphenyls and derivatives

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: 246.26 ALogp: 2.8
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 58.9 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.869

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.695 MDCK Permeability: 0.00001750
Pgp-inhibitor: 0.004 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.022
30% Bioavailability (F30%): 0.192

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.113 Plasma Protein Binding (PPB): 98.86%
Volume Distribution (VD): 0.576 Fu: 1.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.961 CYP1A2-substrate: 0.954
CYP2C19-inhibitor: 0.841 CYP2C19-substrate: 0.177
CYP2C9-inhibitor: 0.567 CYP2C9-substrate: 0.953
CYP2D6-inhibitor: 0.894 CYP2D6-substrate: 0.945
CYP3A4-inhibitor: 0.752 CYP3A4-substrate: 0.329

ADMET: Excretion

Clearance (CL): 11.832 Half-life (T1/2): 0.641

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.076
Drug-inuced Liver Injury (DILI): 0.717 AMES Toxicity: 0.569
Rat Oral Acute Toxicity: 0.095 Maximum Recommended Daily Dose: 0.214
Skin Sensitization: 0.856 Carcinogencity: 0.12
Eye Corrosion: 0.383 Eye Irritation: 0.976
Respiratory Toxicity: 0.606
*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
ENC004820 0.429 D0DJ1B 0.366
ENC002205 0.402 D05CKR 0.342
ENC002759 0.395 D0U3YB 0.341
ENC005040 0.393 D04KJO 0.333
ENC003034 0.391 D0D1DI 0.333
ENC005039 0.386 D0Q1IT 0.333
ENC002952 0.385 D09WKB 0.333
ENC005870 0.382 D09GYT 0.324
ENC005871 0.382 D08LFZ 0.320
ENC006073 0.380 D00KRE 0.310
*Note: the compound similarity was calculated by RDKIT.