Natural Product: ENC005948

NPs Basic Information

Download MOL File
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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.