Natural Product: ENC000501

NPs Basic Information

Download MOL File
Name
3,4-Dimethoxyphenol
Molecular Formula C8H10O3
IUPAC Name*
3,4-dimethoxyphenol
SMILES
COC1=C(C=C(C=C1)O)OC
InChI
InChI=1S/C8H10O3/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5,9H,1-2H3
InChIKey
SMFFZOQLHYIRDA-UHFFFAOYSA-N
Synonyms
3,4-DIMETHOXYPHENOL; 2033-89-8; Phenol, 3,4-dimethoxy-; 3,4-Bis(methyloxy)phenol; 3,4-dimethoxy phenol; 38B43WCU83; MFCD00008390; 4-Hydroxyveratrole; NSC-140927; 3,4-dimethoxyphel; UNII-38B43WCU83; EINECS 217-995-4; NSC140927; 3,4,dimethoxyphenol; Phenol,4-dimethoxy-; NSC 140927; 3,4-dimethoxy-phenol; 3, 4-dimethoxy phenol; 3,4-Dimethoxyphenol, 97%; SCHEMBL119396; 1-hydroxy-3,4-dimethoxybenzene; DTXSID7062112; ZINC388573; ACT11670; CS-B1823; HY-N1780; STR06225; AKOS005146109; AC-3793; AM61832; SY017636; TS-02054; DB-031011; A4425; D3221; FT-0614348; EN300-91592; 033D898; AE-508/42302277; Q-101910; Q27256773
CAS 2033-89-8
PubChem CID 16251
ChEMBL ID NA
*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: 1.7
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: -4.463 MDCK Permeability: 0.00001930
Pgp-inhibitor: 0 Pgp-substrate: 0.515
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.337 Plasma Protein Binding (PPB): 59.51%
Volume Distribution (VD): 1.216 Fu: 26.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.839 CYP1A2-substrate: 0.917
CYP2C19-inhibitor: 0.285 CYP2C19-substrate: 0.842
CYP2C9-inhibitor: 0.037 CYP2C9-substrate: 0.899
CYP2D6-inhibitor: 0.122 CYP2D6-substrate: 0.918
CYP3A4-inhibitor: 0.071 CYP3A4-substrate: 0.281

ADMET: Excretion

Clearance (CL): 11.846 Half-life (T1/2): 0.905

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.075
Drug-inuced Liver Injury (DILI): 0.197 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.091 Maximum Recommended Daily Dose: 0.072
Skin Sensitization: 0.778 Carcinogencity: 0.287
Eye Corrosion: 0.914 Eye Irritation: 0.978
Respiratory Toxicity: 0.379
*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
ENC000712 0.585 D0E9CD 0.429
ENC000478 0.585 D09GYT 0.429
ENC000168 0.579 D0Q9ON 0.418
ENC001461 0.571 D02XJY 0.362
ENC000499 0.545 D06GCK 0.356
ENC001363 0.521 D0E6OC 0.347
ENC002891 0.512 D01SAT 0.329
ENC000172 0.462 D0NJ3V 0.312
ENC005746 0.451 D0S5LH 0.292
ENC000304 0.444 D0F4ZY 0.289
*Note: the compound similarity was calculated by RDKIT.