Natural Product: ENC004580

NPs Basic Information

Download MOL File
Name
Irpexonjust A
Molecular Formula C15H20O2
IUPAC Name*
6,8,8-trimethyl-1,4,5,6,6a,7-hexahydroazuleno[4,5-c]furan-3-one
SMILES
CC1CCC2=C(COC2=O)C2=CC(C)(C)CC21
InChI
InChI=1S/C15H20O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h7,9,11H,4-6,8H2,1-3H3/t9-,11-/m1/s1
InChIKey
TTWZGFVVSYJKKX-MWLCHTKSSA-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: Dihydrofurans
        • Subclass: Furanones
          • Direct Parent: Butenolides

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: 232.32 ALogp: 3.2
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.59

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.69 MDCK Permeability: 0.00002930
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.195 Plasma Protein Binding (PPB): 97.50%
Volume Distribution (VD): 3.277 Fu: 2.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.348 CYP1A2-substrate: 0.776
CYP2C19-inhibitor: 0.104 CYP2C19-substrate: 0.218
CYP2C9-inhibitor: 0.458 CYP2C9-substrate: 0.894
CYP2D6-inhibitor: 0.104 CYP2D6-substrate: 0.872
CYP3A4-inhibitor: 0.038 CYP3A4-substrate: 0.221

ADMET: Excretion

Clearance (CL): 11.67 Half-life (T1/2): 0.277

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.31
Drug-inuced Liver Injury (DILI): 0.08 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.65 Maximum Recommended Daily Dose: 0.565
Skin Sensitization: 0.241 Carcinogencity: 0.653
Eye Corrosion: 0.003 Eye Irritation: 0.023
Respiratory Toxicity: 0.945
*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.