Natural Product: ENC005260

NPs Basic Information

Download MOL File
Name
penicillidione B
Molecular Formula C17H19NO4
IUPAC Name*
5-ethyl-2-hydroxy-6-[(2-hydroxyanilino)methylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
SMILES
CCC1=C(C)C(=O)C(C)(O)C(=O)C1=CNc1ccccc1O
InChI
InChI=1S/C17H19NO4/c1-4-11-10(2)15(20)17(3,22)16(21)12(11)9-18-13-7-5-6-8-14(13)19/h5-9,18-19,22H,4H2,1-3H3/b12-9-/t17-/m1/s1
InChIKey
SPFYZAIZXBJIJS-QJWNTBNXSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: M-benzoquinones

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: 301.34 ALogp: 2.3
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 86.6 Aromatic Rings: 2
Heavy Atoms: 22 QED Weighted: 0.454

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.724 MDCK Permeability: 0.00001630
Pgp-inhibitor: 0.002 Pgp-substrate: 0.945
Human Intestinal Absorption (HIA): 0.026 20% Bioavailability (F20%): 0.985
30% Bioavailability (F30%): 0.685

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.718 Plasma Protein Binding (PPB): 80.93%
Volume Distribution (VD): 0.973 Fu: 11.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.13 CYP1A2-substrate: 0.356
CYP2C19-inhibitor: 0.045 CYP2C19-substrate: 0.781
CYP2C9-inhibitor: 0.072 CYP2C9-substrate: 0.654
CYP2D6-inhibitor: 0.062 CYP2D6-substrate: 0.088
CYP3A4-inhibitor: 0.876 CYP3A4-substrate: 0.867

ADMET: Excretion

Clearance (CL): 4.922 Half-life (T1/2): 0.533

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.074
Drug-inuced Liver Injury (DILI): 0.965 AMES Toxicity: 0.283
Rat Oral Acute Toxicity: 0.922 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.183 Carcinogencity: 0.733
Eye Corrosion: 0.879 Eye Irritation: 0.51
Respiratory Toxicity: 0.974
*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.