Natural Product: ENC002944

NPs Basic Information

Download MOL File
Name
Methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate
Molecular Formula C16H16O5
IUPAC Name*
methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate
SMILES
CC1=CC(=CC(=C1)OC2=CC(=C(C(=C2)C)C(=O)OC)O)O
InChI
InChI=1S/C16H16O5/c1-9-4-11(17)7-12(5-9)21-13-6-10(2)15(14(18)8-13)16(19)20-3/h4-8,17-18H,1-3H3
InChIKey
YAIYRXPNTQJXBE-UHFFFAOYSA-N
Synonyms
4-Methoxycarbonyldiorcinol; CHEMBL2332158; methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate; 4-(3-Hydroxy-5-methylphenoxy)-2-methyl-6-hydroxybenzoic acid methyl ester
CAS NA
PubChem CID 71719401
ChEMBL ID CHEMBL2332158
*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: 288.29 ALogp: 3.9
HBD: 2 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.833

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.982 MDCK Permeability: 0.00001950
Pgp-inhibitor: 0.007 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.863
30% Bioavailability (F30%): 0.185

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.082 Plasma Protein Binding (PPB): 99.16%
Volume Distribution (VD): 0.583 Fu: 1.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.97 CYP1A2-substrate: 0.877
CYP2C19-inhibitor: 0.909 CYP2C19-substrate: 0.092
CYP2C9-inhibitor: 0.733 CYP2C9-substrate: 0.945
CYP2D6-inhibitor: 0.892 CYP2D6-substrate: 0.846
CYP3A4-inhibitor: 0.695 CYP3A4-substrate: 0.186

ADMET: Excretion

Clearance (CL): 12.434 Half-life (T1/2): 0.841

ADMET: Toxicity

hERG Blockers: 0.056 Human Hepatotoxicity (H-HT): 0.061
Drug-inuced Liver Injury (DILI): 0.518 AMES Toxicity: 0.1
Rat Oral Acute Toxicity: 0.177 Maximum Recommended Daily Dose: 0.955
Skin Sensitization: 0.805 Carcinogencity: 0.612
Eye Corrosion: 0.019 Eye Irritation: 0.978
Respiratory Toxicity: 0.752
*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 0.790 D07MGA 0.283
ENC000979 0.677 D0Y7PG 0.276
ENC004713 0.657 D06GCK 0.273
ENC002783 0.653 D0H2ZW 0.269
ENC005290 0.577 D0S6JG 0.266
ENC002445 0.576 D04AIT 0.264
ENC003724 0.569 D03TPR 0.260
ENC004643 0.556 D06RGG 0.260
ENC000729 0.542 D0B0AX 0.245
ENC003748 0.527 D0A1DH 0.245
*Note: the compound similarity was calculated by RDKIT.