NPs Basic Information

Name
4-O-methylgermicidin L
Molecular Formula C11H16O4
IUPAC Name*
6-(3-hydroxybutan-2-yl)-4-methoxy-3-methylpyran-2-one
SMILES
COc1cc(C(C)C(C)O)oc(=O)c1C
InChI
InChI=1S/C11H16O4/c1-6(8(3)12)10-5-9(14-4)7(2)11(13)15-10/h5-6,8,12H,1-4H3/t6-,8+/m0/s1
InChIKey
NDNXSNXRIMCYEB-POYBYMJQSA-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: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 212.24 ALogp: 1.4
HBD: 1 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 59.7 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.832

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.717 MDCK Permeability: 0.00003860
Pgp-inhibitor: 0.001 Pgp-substrate: 0.045
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.9

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.814 Plasma Protein Binding (PPB): 79.24%
Volume Distribution (VD): 0.693 Fu: 19.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.521 CYP1A2-substrate: 0.942
CYP2C19-inhibitor: 0.175 CYP2C19-substrate: 0.894
CYP2C9-inhibitor: 0.055 CYP2C9-substrate: 0.671
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.751
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.478

ADMET: Excretion

Clearance (CL): 7.084 Half-life (T1/2): 0.559

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.635
Drug-inuced Liver Injury (DILI): 0.637 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.054 Maximum Recommended Daily Dose: 0.025
Skin Sensitization: 0.072 Carcinogencity: 0.044
Eye Corrosion: 0.014 Eye Irritation: 0.151
Respiratory Toxicity: 0.021
*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
ENC004634 0.686 D09GYT 0.295
ENC004940 0.612 D0L5FY 0.276
ENC004917 0.612 D06REO 0.256
ENC004939 0.580 D09PJX 0.241
ENC005949 0.569 D05QDC 0.241
ENC005950 0.569 D06GIP 0.236
ENC005951 0.569 D0E9CD 0.232
ENC002477 0.558 D0G4KG 0.227
ENC002737 0.551 D0O6KE 0.222
ENC006099 0.533 D02XJY 0.222
*Note: the compound similarity was calculated by RDKIT.