Natural Product: ENC003355

NPs Basic Information

Download MOL File
Name
6-(1-Methoxylethy1)-2,7-dimethoxyjuglone
Molecular Formula C15H16O6
IUPAC Name*
5-hydroxy-2,7-dimethoxy-6-(1-methoxyethyl)naphthalene-1,4-dione
SMILES
CC(C1=C(C=C2C(=C1O)C(=O)C=C(C2=O)OC)OC)OC
InChI
InChI=1S/C15H16O6/c1-7(19-2)12-10(20-3)5-8-13(15(12)18)9(16)6-11(21-4)14(8)17/h5-7,18H,1-4H3
InChIKey
MPVDQQCJVAESHC-UHFFFAOYSA-N
Synonyms
CHEMBL4873722; 6-(1-methoxylethy1)-2,7-dimethoxyjuglone; 2,7-dimethoxy-5-hydroxy-6-(1-methoxyethyl)-1,4-naphthoquinone
CAS NA
PubChem CID 129730006
ChEMBL ID CHEMBL4873722
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: Naphthoquinones
          • Direct Parent: Naphthoquinones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 292.28 ALogp: 1.9
HBD: 1 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 82.1 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.918

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.048 MDCK Permeability: 0.00001270
Pgp-inhibitor: 0.007 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.026 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.011 Plasma Protein Binding (PPB): 90.20%
Volume Distribution (VD): 0.721 Fu: 17.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.886 CYP1A2-substrate: 0.969
CYP2C19-inhibitor: 0.05 CYP2C19-substrate: 0.339
CYP2C9-inhibitor: 0.342 CYP2C9-substrate: 0.779
CYP2D6-inhibitor: 0.326 CYP2D6-substrate: 0.653
CYP3A4-inhibitor: 0.234 CYP3A4-substrate: 0.223

ADMET: Excretion

Clearance (CL): 9.982 Half-life (T1/2): 0.691

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.195
Drug-inuced Liver Injury (DILI): 0.753 AMES Toxicity: 0.467
Rat Oral Acute Toxicity: 0.442 Maximum Recommended Daily Dose: 0.567
Skin Sensitization: 0.861 Carcinogencity: 0.039
Eye Corrosion: 0.005 Eye Irritation: 0.882
Respiratory Toxicity: 0.57
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.