Natural Product: ENC000740

NPs Basic Information

Download MOL File
Name
4-(Methoxymethyl)phenol
Molecular Formula C8H10O2
IUPAC Name*
4-(methoxymethyl)phenol
SMILES
COCC1=CC=C(C=C1)O
InChI
InChI=1S/C8H10O2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,9H,6H2,1H3
InChIKey
AHXXIALEMINDAW-UHFFFAOYSA-N
Synonyms
4-(Methoxymethyl)phenol; 5355-17-9; Phenol, 4-(methoxymethyl)-; 4-Methoxymethylphenol; alpha-Methoxy-p-cresol; 4-Hydroxybenzyl methyl ether; 4-Methoxymethyl-phenol; p-(methoxymethyl)phenol; p-hydroxybenzyl methyl ether; 17CJ5983VN; MFCD00020186; UNII-17CJ5983VN; EINECS 226-334-9; 4-(methoxymethyl)-phenol; SCHEMBL63724; CHEMBL3929528; DTXSID2074746; .ALPHA.-METHOXY-P-CRESOL; CHEBI:133885; ZINC394208; P-CRESOL, .ALPHA.-METHOXY; AKOS006273184; DS-14089; SY026430; DB-071699; FT-0717554; A25732; EN300-1851052; 020M186; Q27251899; ETHER,(4-HYDROXYBENZYL),METHYL (TOLUENE,4-HYDROXY,ALPHA-METHOXY)
CAS 5355-17-9
PubChem CID 79310
ChEMBL ID CHEMBL3929528
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzylethers
          • Direct Parent: Benzylethers

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: 138.16 ALogp: 0.8
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 29.5 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.678

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.273 MDCK Permeability: 0.00002590
Pgp-inhibitor: 0 Pgp-substrate: 0.087
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.12 Plasma Protein Binding (PPB): 35.76%
Volume Distribution (VD): 1.983 Fu: 53.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.426 CYP1A2-substrate: 0.708
CYP2C19-inhibitor: 0.269 CYP2C19-substrate: 0.509
CYP2C9-inhibitor: 0.056 CYP2C9-substrate: 0.245
CYP2D6-inhibitor: 0.206 CYP2D6-substrate: 0.765
CYP3A4-inhibitor: 0.037 CYP3A4-substrate: 0.417

ADMET: Excretion

Clearance (CL): 10.978 Half-life (T1/2): 0.866

ADMET: Toxicity

hERG Blockers: 0.054 Human Hepatotoxicity (H-HT): 0.038
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.203
Rat Oral Acute Toxicity: 0.775 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.855 Carcinogencity: 0.685
Eye Corrosion: 0.436 Eye Irritation: 0.989
Respiratory Toxicity: 0.047
*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
ENC004860 0.605 D0W1RY 0.553
ENC000318 0.559 D0B3QM 0.477
ENC000350 0.556 D03UOT 0.471
ENC000676 0.556 D01CRB 0.465
ENC000006 0.526 D0U5QK 0.415
ENC000774 0.526 D0H6TP 0.412
ENC001422 0.524 D0S2BV 0.400
ENC000086 0.515 D02WAB 0.354
ENC000870 0.488 D06CDO 0.326
ENC000195 0.487 D02AQY 0.320
*Note: the compound similarity was calculated by RDKIT.