NPs Basic Information

Name
6-(1-hydroxyethy1)-2,7-dimethoxyjuglone
Molecular Formula C14H14O6
IUPAC Name*
5-hydroxy-6-(1-hydroxyethyl)-2,7-dimethoxynaphthalene-1,4-dione
SMILES
COC1=CC(=O)c2c(cc(OC)c(C(C)O)c2O)C1=O
InChI
InChI=1S/C14H14O6/c1-6(15)11-9(19-2)4-7-12(14(11)18)8(16)5-10(20-3)13(7)17/h4-6,15,18H,1-3H3
InChIKey
DUFFAWHPHNGPDG-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: Naphthoquinones
          • Direct Parent: Naphthoquinones

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: 278.26 ALogp: 1.4
HBD: 2 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.876

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.999 MDCK Permeability: 0.00000827
Pgp-inhibitor: 0.023 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.183 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.033

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 93.64%
Volume Distribution (VD): 0.789 Fu: 13.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.911 CYP1A2-substrate: 0.96
CYP2C19-inhibitor: 0.053 CYP2C19-substrate: 0.18
CYP2C9-inhibitor: 0.411 CYP2C9-substrate: 0.729
CYP2D6-inhibitor: 0.213 CYP2D6-substrate: 0.344
CYP3A4-inhibitor: 0.223 CYP3A4-substrate: 0.204

ADMET: Excretion

Clearance (CL): 10.754 Half-life (T1/2): 0.816

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.027
Drug-inuced Liver Injury (DILI): 0.924 AMES Toxicity: 0.525
Rat Oral Acute Toxicity: 0.118 Maximum Recommended Daily Dose: 0.509
Skin Sensitization: 0.813 Carcinogencity: 0.034
Eye Corrosion: 0.008 Eye Irritation: 0.929
Respiratory Toxicity: 0.546
*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
D0C1SF 0.311
D06GCK 0.298
D09GYT 0.292
D0G4KG 0.262
D02LZB 0.255
D09DHY 0.255
D07MGA 0.253
D0F4ZY 0.250
D0N1FS 0.248
D09PJX 0.245
*Note: the compound similarity was calculated by RDKIT.