Natural Product: ENC001417

NPs Basic Information

Download MOL File
Name
6-Methoxymethyleugenin
Molecular Formula C13H14O5
IUPAC Name*
5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methylchromen-4-one
SMILES
CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)COC)O
InChI
InChI=1S/C13H14O5/c1-7-4-9(14)12-11(18-7)5-10(17-3)8(6-16-2)13(12)15/h4-5,15H,6H2,1-3H3
InChIKey
QVJKPZADVVATSS-UHFFFAOYSA-N
Synonyms
6-Methoxymethyleugenin; 6-(Methoxymethyl)eugenin; CHEMBL463447; 5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methylchromen-4-one; 5-Hydroxy-7-methoxy-6-methoxymethyl-2-methyl-chromen-4-one; 5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methyl-4H-chromen-4-one; 4H-1-benzopyran-4-one, 5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methyl-
CAS NA
PubChem CID 637447
ChEMBL ID CHEMBL463447
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 250.25 ALogp: 1.7
HBD: 1 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 65.0 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.906

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.731 MDCK Permeability: 0.00001030
Pgp-inhibitor: 0.007 Pgp-substrate: 0.054
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.895

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.273 Plasma Protein Binding (PPB): 74.03%
Volume Distribution (VD): 0.936 Fu: 27.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.91 CYP1A2-substrate: 0.98
CYP2C19-inhibitor: 0.093 CYP2C19-substrate: 0.817
CYP2C9-inhibitor: 0.115 CYP2C9-substrate: 0.728
CYP2D6-inhibitor: 0.04 CYP2D6-substrate: 0.765
CYP3A4-inhibitor: 0.054 CYP3A4-substrate: 0.466

ADMET: Excretion

Clearance (CL): 4.549 Half-life (T1/2): 0.781

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.118
Drug-inuced Liver Injury (DILI): 0.47 AMES Toxicity: 0.528
Rat Oral Acute Toxicity: 0.139 Maximum Recommended Daily Dose: 0.064
Skin Sensitization: 0.528 Carcinogencity: 0.173
Eye Corrosion: 0.004 Eye Irritation: 0.23
Respiratory Toxicity: 0.229
*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
ENC004732 0.759 D06GCK 0.405
ENC002207 0.759 D0G4KG 0.397
ENC001495 0.704 D0FA2O 0.280
ENC003982 0.592 D0AO5H 0.259
ENC000962 0.574 D04AIT 0.259
ENC002186 0.568 D06QKV 0.253
ENC006031 0.559 D0C1SF 0.253
ENC001518 0.534 D07MGA 0.250
ENC004990 0.484 D09PJX 0.242
ENC005716 0.475 D02LZB 0.240
*Note: the compound similarity was calculated by RDKIT.