Natural Product: ENC005101

NPs Basic Information

Download MOL File
Name
pestalorionol
Molecular Formula C14H18O3
IUPAC Name*
1-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)phenyl]ethanone
SMILES
CC(=O)c1c(C)cc(O)c(CC=C(C)C)c1O
InChI
InChI=1S/C14H18O3/c1-8(2)5-6-11-12(16)7-9(3)13(10(4)15)14(11)17/h5,7,16-17H,6H2,1-4H3
InChIKey
LZVUKJJVOUNEDB-UHFFFAOYSA-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: Alkyl-phenylketones

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: 234.29 ALogp: 3.1
HBD: 2 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.616

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.696 MDCK Permeability: 0.00001400
Pgp-inhibitor: 0.212 Pgp-substrate: 0.024
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.949
30% Bioavailability (F30%): 0.027

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.115 Plasma Protein Binding (PPB): 97.74%
Volume Distribution (VD): 1.198 Fu: 2.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.954 CYP1A2-substrate: 0.839
CYP2C19-inhibitor: 0.699 CYP2C19-substrate: 0.155
CYP2C9-inhibitor: 0.61 CYP2C9-substrate: 0.807
CYP2D6-inhibitor: 0.801 CYP2D6-substrate: 0.414
CYP3A4-inhibitor: 0.257 CYP3A4-substrate: 0.198

ADMET: Excretion

Clearance (CL): 14.398 Half-life (T1/2): 0.718

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.328
Drug-inuced Liver Injury (DILI): 0.491 AMES Toxicity: 0.061
Rat Oral Acute Toxicity: 0.568 Maximum Recommended Daily Dose: 0.227
Skin Sensitization: 0.714 Carcinogencity: 0.196
Eye Corrosion: 0.008 Eye Irritation: 0.869
Respiratory Toxicity: 0.86
*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.