Natural Product: ENC000349

NPs Basic Information

Download MOL File
Name
3,5-Dimethoxyphenol
Molecular Formula C8H10O3
IUPAC Name*
3,5-dimethoxyphenol
SMILES
COC1=CC(=CC(=C1)O)OC
InChI
InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
InChIKey
XQDNFAMOIPNVES-UHFFFAOYSA-N
Synonyms
3,5-Dimethoxyphenol; 500-99-2; Phenol, 3,5-dimethoxy-; Taxicatigenin; Phloroglucinol dimethyl ether; 1-Hydroxy-3,5-dimethoxybenzene; 3,5-dimethoxy phenol; MFCD00008388; CHEBI:88715; 23UXW8136A; NSC-70955; UNII-23UXW8136A; EINECS 207-917-7; NSC 70955; Phenol,5-dimethoxy-; 3,5-dimethoxy-phenol; 3,5-Dimethoxyphenol, 99%; SCHEMBL233829; CHEMBL462989; DTXSID7075426; HMS1715K12; ZINC388212; NSC70955; STR06179; BBL101113; s6071; STL554909; AKOS000121581; AM83169; CS-W001117; HY-W001117; AC-11324; SY035504; DB-022082; FT-0614645; P0320; EN300-16614; F17066; A827974; W-105986; Q27160623; Z56347218; F0001-1304
CAS 500-99-2
PubChem CID 10383
ChEMBL ID CHEMBL462989
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

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: 154.16 ALogp: 1.6
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 38.7 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.707

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.6 MDCK Permeability: 0.00001760
Pgp-inhibitor: 0 Pgp-substrate: 0.086
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.558

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.132 Plasma Protein Binding (PPB): 83.68%
Volume Distribution (VD): 1.515 Fu: 13.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.964 CYP1A2-substrate: 0.905
CYP2C19-inhibitor: 0.421 CYP2C19-substrate: 0.801
CYP2C9-inhibitor: 0.051 CYP2C9-substrate: 0.942
CYP2D6-inhibitor: 0.711 CYP2D6-substrate: 0.925
CYP3A4-inhibitor: 0.332 CYP3A4-substrate: 0.201

ADMET: Excretion

Clearance (CL): 12.18 Half-life (T1/2): 0.867

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.171
Drug-inuced Liver Injury (DILI): 0.088 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.055 Maximum Recommended Daily Dose: 0.299
Skin Sensitization: 0.916 Carcinogencity: 0.064
Eye Corrosion: 0.947 Eye Irritation: 0.99
Respiratory Toxicity: 0.378
*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
ENC000736 0.667 D09GYT 0.346
ENC000501 0.429 D07EXH 0.317
ENC000671 0.426 D02XJY 0.295
ENC000692 0.425 D0B0AX 0.279
ENC000979 0.414 D0E9CD 0.277
ENC005308 0.407 D02UFG 0.273
ENC003894 0.407 D0M8RC 0.263
ENC003430 0.397 D0DJ1B 0.262
ENC004845 0.397 D05CKR 0.238
ENC005746 0.396 D06GCK 0.238
*Note: the compound similarity was calculated by RDKIT.