Natural Product: ENC005636

NPs Basic Information

Download MOL File
Name
Cytospone I
Molecular Formula C12H16O5
IUPAC Name*
5-(hydroxymethyl)-4-methoxy-6-(4-oxopentyl)pyran-2-one
SMILES
COc1cc(=O)oc(CCCC(C)=O)c1CO
InChI
InChI=1S/C12H16O5/c1-8(14)4-3-5-10-9(7-13)11(16-2)6-12(15)17-10/h6,13H,3-5,7H2,1-2H3
InChIKey
GWBVXHXUORYZIQ-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: 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: 240.25 ALogp: 1.1
HBD: 1 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 76.7 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.815

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.712 MDCK Permeability: 0.00002350
Pgp-inhibitor: 0.004 Pgp-substrate: 0.296
Human Intestinal Absorption (HIA): 0.018 20% Bioavailability (F20%): 0.024
30% Bioavailability (F30%): 0.054

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.235 Plasma Protein Binding (PPB): 56.30%
Volume Distribution (VD): 0.512 Fu: 57.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.344 CYP1A2-substrate: 0.94
CYP2C19-inhibitor: 0.062 CYP2C19-substrate: 0.232
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.694
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.86
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.237

ADMET: Excretion

Clearance (CL): 7.653 Half-life (T1/2): 0.929

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.884
Drug-inuced Liver Injury (DILI): 0.676 AMES Toxicity: 0.052
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.084
Skin Sensitization: 0.213 Carcinogencity: 0.064
Eye Corrosion: 0.004 Eye Irritation: 0.081
Respiratory Toxicity: 0.016
*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.