NPs Basic Information

Name
(-)-foeniculin D
Molecular Formula C11H16O5
IUPAC Name*
6-(2,3-dihydroxybutan-2-yl)-4-methoxy-3-methylpyran-2-one
SMILES
COc1cc(C(C)(O)C(C)O)oc(=O)c1C
InChI
InChI=1S/C11H16O5/c1-6-8(15-4)5-9(16-10(6)13)11(3,14)7(2)12/h5,7,12,14H,1-4H3/t7-,11+/m1/s1
InChIKey
KGLUETJLHJLXCC-HQJQHLMTSA-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: 228.24 ALogp: 0.5
HBD: 2 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 79.9 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.805

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.848 MDCK Permeability: 0.00006480
Pgp-inhibitor: 0.001 Pgp-substrate: 0.102
Human Intestinal Absorption (HIA): 0.024 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.463

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.575 Plasma Protein Binding (PPB): 47.49%
Volume Distribution (VD): 0.911 Fu: 44.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.076 CYP1A2-substrate: 0.92
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.857
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.437
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.583
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.317

ADMET: Excretion

Clearance (CL): 6.018 Half-life (T1/2): 0.65

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.588
Drug-inuced Liver Injury (DILI): 0.597 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.036 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.055 Carcinogencity: 0.022
Eye Corrosion: 0.004 Eye Irritation: 0.084
Respiratory Toxicity: 0.009
*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
D09GYT 0.266
D0L5FY 0.238
D05QDC 0.235
D0E9CD 0.224
D06GCK 0.222
D09PJX 0.221
D0G4KG 0.221
D06REO 0.220
D05VIX 0.219
D02XJY 0.216
*Note: the compound similarity was calculated by RDKIT.