Natural Product: ENC002445

NPs Basic Information

Download MOL File
Name
Diorcinol
Molecular Formula C14H14O3
IUPAC Name*
3-(3-hydroxy-5-methylphenoxy)-5-methylphenol
SMILES
CC1=CC(=CC(=C1)OC2=CC(=CC(=C2)O)C)O
InChI
InChI=1S/C14H14O3/c1-9-3-11(15)7-13(5-9)17-14-6-10(2)4-12(16)8-14/h3-8,15-16H,1-2H3
InChIKey
SPCJQQBYWVGMQG-UHFFFAOYSA-N
Synonyms
Diorcinol; 3,3'-oxybis(5-methylphenol); 3,3'-dihydroxy-5,5'-dimethyldiphenyl ether; CHEBI:64413; 20282-75-1; 3-(3-hydroxy-5-methylphenoxy)-5-methylphenol; Dyorcinol; CHEMBL2332161; DTXSID101318702; BS-1438; 3-(3-hydroxy-5-methyl-phenoxy)-5-methyl-phenol; Q27133269
CAS 20282-75-1
PubChem CID 23396613
ChEMBL ID CHEMBL2332161
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Diphenylethers
          • Direct Parent: Diphenylethers

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: 230.26 ALogp: 3.5
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 49.7 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.811

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.919 MDCK Permeability: 0.00001560
Pgp-inhibitor: 0.093 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.968
30% Bioavailability (F30%): 0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.039 Plasma Protein Binding (PPB): 96.11%
Volume Distribution (VD): 0.584 Fu: 2.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.96 CYP1A2-substrate: 0.761
CYP2C19-inhibitor: 0.874 CYP2C19-substrate: 0.098
CYP2C9-inhibitor: 0.581 CYP2C9-substrate: 0.961
CYP2D6-inhibitor: 0.954 CYP2D6-substrate: 0.889
CYP3A4-inhibitor: 0.568 CYP3A4-substrate: 0.187

ADMET: Excretion

Clearance (CL): 13.269 Half-life (T1/2): 0.889

ADMET: Toxicity

hERG Blockers: 0.071 Human Hepatotoxicity (H-HT): 0.076
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.059 Maximum Recommended Daily Dose: 0.957
Skin Sensitization: 0.947 Carcinogencity: 0.264
Eye Corrosion: 0.661 Eye Irritation: 0.987
Respiratory Toxicity: 0.825
*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
ENC005402 0.603 D07EXH 0.315
ENC005290 0.594 D0S5CH 0.314
ENC002944 0.576 D02UFG 0.279
ENC000979 0.571 D0M8RC 0.271
ENC004713 0.530 D04XEG 0.271
ENC002964 0.529 D04AIT 0.265
ENC004643 0.522 D0Y7PG 0.263
ENC003317 0.514 D07MGA 0.256
ENC002965 0.514 D00CSQ 0.237
ENC004164 0.500 D03TPR 0.233
*Note: the compound similarity was calculated by RDKIT.