NPs Basic Information

Name
Foeniculin B
Molecular Formula C13H18O5
IUPAC Name*
3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butylacetate
SMILES
COc1cc(C(C)CCOC(C)=O)oc(=O)c1C
InChI
InChI=1S/C13H18O5/c1-8(5-6-17-10(3)14)11-7-12(16-4)9(2)13(15)18-11/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKey
IFUCLADIXFCVIQ-QMMMGPOBSA-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: 254.28 ALogp: 2.0
HBD: 0 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 65.7 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.756

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.609 MDCK Permeability: 0.00004670
Pgp-inhibitor: 0.398 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.974

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.955 Plasma Protein Binding (PPB): 79.50%
Volume Distribution (VD): 0.856 Fu: 33.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.895 CYP1A2-substrate: 0.76
CYP2C19-inhibitor: 0.853 CYP2C19-substrate: 0.704
CYP2C9-inhibitor: 0.421 CYP2C9-substrate: 0.695
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.645
CYP3A4-inhibitor: 0.107 CYP3A4-substrate: 0.517

ADMET: Excretion

Clearance (CL): 4.372 Half-life (T1/2): 0.565

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.62
Drug-inuced Liver Injury (DILI): 0.803 AMES Toxicity: 0.028
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.072
Skin Sensitization: 0.341 Carcinogencity: 0.081
Eye Corrosion: 0.043 Eye Irritation: 0.514
Respiratory Toxicity: 0.03
*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
ENC004940 0.660 D0O6KE 0.308
ENC004917 0.660 D0L5FY 0.293
ENC005947 0.548 D0Q9HF 0.281
ENC004941 0.526 D0B1IP 0.269
ENC004939 0.517 D05QDC 0.244
ENC004634 0.508 D06REO 0.244
ENC006099 0.507 D02XJY 0.244
ENC004632 0.500 D0I5HV 0.238
ENC002477 0.475 D09PJX 0.231
ENC001650 0.466 D02DKD 0.231
*Note: the compound similarity was calculated by RDKIT.