Natural Product: ENC004875

NPs Basic Information

Download MOL File
Name
foeniculin G
Molecular Formula C12H18O3
IUPAC Name*
7-hydroxy-2,6,8-trimethyl-2,3,5,6,7,8-hexahydrochromen-4-one
SMILES
CC1CC(=O)C2=C(O1)C(C)C(O)C(C)C2
InChI
InChI=1S/C12H18O3/c1-6-4-9-10(13)5-7(2)15-12(9)8(3)11(6)14/h6-8,11,14H,4-5H2,1-3H3/t6-,7-,8+,11+/m0/s1
InChIKey
GPUJJINVDQEAOF-LITAXDCLSA-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: Benzopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzopyrans

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: 210.27 ALogp: 1.7
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.667

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.488 MDCK Permeability: 0.00001930
Pgp-inhibitor: 0.002 Pgp-substrate: 0.152
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.934 Plasma Protein Binding (PPB): 45.06%
Volume Distribution (VD): 1.053 Fu: 62.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.037 CYP1A2-substrate: 0.105
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.751
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.132
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.2
CYP3A4-inhibitor: 0.043 CYP3A4-substrate: 0.349

ADMET: Excretion

Clearance (CL): 17.376 Half-life (T1/2): 0.542

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.417
Drug-inuced Liver Injury (DILI): 0.812 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.324 Maximum Recommended Daily Dose: 0.07
Skin Sensitization: 0.086 Carcinogencity: 0.55
Eye Corrosion: 0.019 Eye Irritation: 0.12
Respiratory Toxicity: 0.128
*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.