Natural Product: ENC004525

NPs Basic Information

Download MOL File
Name
xylaripyone D
Molecular Formula C12H14O7
IUPAC Name*
methyl4-methoxy-2-(3-methoxy-3-oxopropyl)-6-oxopyran-3-carboxylate
SMILES
COC(=O)CCc1oc(=O)cc(OC)c1C(=O)OC
InChI
InChI=1S/C12H14O7/c1-16-8-6-10(14)19-7(4-5-9(13)17-2)11(8)12(15)18-3/h6H,4-5H2,1-3H3
InChIKey
HYCIGYIISIXWHK-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: 270.24 ALogp: 0.5
HBD: 0 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 92.0 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.735

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.58 MDCK Permeability: 0.00009940
Pgp-inhibitor: 0.013 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.059
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.949 Plasma Protein Binding (PPB): 36.76%
Volume Distribution (VD): 0.821 Fu: 46.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.887 CYP1A2-substrate: 0.948
CYP2C19-inhibitor: 0.368 CYP2C19-substrate: 0.176
CYP2C9-inhibitor: 0.076 CYP2C9-substrate: 0.702
CYP2D6-inhibitor: 0.028 CYP2D6-substrate: 0.409
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.25

ADMET: Excretion

Clearance (CL): 9.8 Half-life (T1/2): 0.893

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.846
Drug-inuced Liver Injury (DILI): 0.937 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.14
Skin Sensitization: 0.168 Carcinogencity: 0.024
Eye Corrosion: 0.005 Eye Irritation: 0.212
Respiratory Toxicity: 0.068
*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.