Natural Product: ENC001618

NPs Basic Information

Download MOL File
Name
Aloesone
Molecular Formula C13H12O4
IUPAC Name*
7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one
SMILES
CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
InChI
InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3
InChIKey
JHELBXAAAYUKCT-UHFFFAOYSA-N
Synonyms
Aloesone; 40738-40-7; 5O7KO4M2YY; 2-Acetonyl-7-hydroxy-5-methyl-chromen-4-one; 2-actonyl-7-hydroxy-5-methylchromone; 5-methyl-7-hydroxy-2-(2'oxopropyl)chromone; 7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-chromen-4-one; UNII-5O7KO4M2YY; CHEBI:59878; DTXSID20193721; 2-acetonyl-7-hydroxy-5-methylchromone; F78279; Q27126933; 2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one; 4H-1-Benzopyran-4-one, 7-hydroxy-5-methyl-2-(2-oxopropyl)-
CAS 40738-40-7
PubChem CID 5317700
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 232.23 ALogp: 1.2
HBD: 1 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 63.6 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.864

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.725 MDCK Permeability: 0.00001560
Pgp-inhibitor: 0.003 Pgp-substrate: 0.996
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.312
30% Bioavailability (F30%): 0.071

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.028 Plasma Protein Binding (PPB): 79.62%
Volume Distribution (VD): 0.902 Fu: 21.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.959 CYP1A2-substrate: 0.906
CYP2C19-inhibitor: 0.567 CYP2C19-substrate: 0.323
CYP2C9-inhibitor: 0.38 CYP2C9-substrate: 0.931
CYP2D6-inhibitor: 0.17 CYP2D6-substrate: 0.831
CYP3A4-inhibitor: 0.147 CYP3A4-substrate: 0.368

ADMET: Excretion

Clearance (CL): 6.83 Half-life (T1/2): 0.808

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.24
Drug-inuced Liver Injury (DILI): 0.459 AMES Toxicity: 0.21
Rat Oral Acute Toxicity: 0.077 Maximum Recommended Daily Dose: 0.636
Skin Sensitization: 0.623 Carcinogencity: 0.035
Eye Corrosion: 0.029 Eye Irritation: 0.685
Respiratory Toxicity: 0.144
*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.