Natural Product: ENC002687

NPs Basic Information

Download MOL File
Name
Allantopyrone A
Molecular Formula C17H20O7
IUPAC Name*
[5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate
SMILES
C/C=C/C=C\C(=O)OCC1=C(C(=C(OC1=O)/C=C/CO)CO)OC
InChI
InChI=1S/C17H20O7/c1-3-4-5-8-15(20)23-11-13-16(22-2)12(10-19)14(7-6-9-18)24-17(13)21/h3-8,18-19H,9-11H2,1-2H3/b4-3+,7-6+,8-5-
InChIKey
UOMAGVHZSLPVJJ-RLBCQOATSA-N
Synonyms
Allantopyrone A
CAS NA
PubChem CID 46704283
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 336.3 ALogp: 0.1
HBD: 2 HBA: 7
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 102.0 Aromatic Rings: 1
Heavy Atoms: 24 QED Weighted: 0.423

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.816 MDCK Permeability: 0.00001300
Pgp-inhibitor: 0.004 Pgp-substrate: 0.094
Human Intestinal Absorption (HIA): 0.025 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.974

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.867 Plasma Protein Binding (PPB): 56.24%
Volume Distribution (VD): 0.485 Fu: 36.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.768 CYP1A2-substrate: 0.549
CYP2C19-inhibitor: 0.062 CYP2C19-substrate: 0.348
CYP2C9-inhibitor: 0.035 CYP2C9-substrate: 0.821
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.465
CYP3A4-inhibitor: 0.029 CYP3A4-substrate: 0.224

ADMET: Excretion

Clearance (CL): 5.347 Half-life (T1/2): 0.959

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.976
Drug-inuced Liver Injury (DILI): 0.972 AMES Toxicity: 0.848
Rat Oral Acute Toxicity: 0.98 Maximum Recommended Daily Dose: 0.883
Skin Sensitization: 0.816 Carcinogencity: 0.852
Eye Corrosion: 0.003 Eye Irritation: 0.015
Respiratory Toxicity: 0.736
*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.