Natural Product: ENC004598

NPs Basic Information

Download MOL File
Name
Penipentenone A
Molecular Formula C13H16O3
IUPAC Name*
2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one
SMILES
CC1=C(CO)C(=O)C(C2=C(C)CCC2=O)C1
InChI
InChI=1S/C13H16O3/c1-7-3-4-11(15)12(7)9-5-8(2)10(6-14)13(9)16/h9,14H,3-6H2,1-2H3/t9-/m0/s1
InChIKey
NZPVWCRRTSIFPN-VIFPVBQESA-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: Cyclic ketones

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: 220.27 ALogp: 1.6
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 54.4 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.775

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.564 MDCK Permeability: 0.00002390
Pgp-inhibitor: 0.019 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.036 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.721 Plasma Protein Binding (PPB): 57.19%
Volume Distribution (VD): 1.497 Fu: 49.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.288
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.612
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.091
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.172
CYP3A4-inhibitor: 0.078 CYP3A4-substrate: 0.38

ADMET: Excretion

Clearance (CL): 9.572 Half-life (T1/2): 0.681

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.115
Drug-inuced Liver Injury (DILI): 0.946 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.137 Maximum Recommended Daily Dose: 0.565
Skin Sensitization: 0.762 Carcinogencity: 0.515
Eye Corrosion: 0.939 Eye Irritation: 0.405
Respiratory Toxicity: 0.908
*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.