Natural Product: ENC004940

NPs Basic Information

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Name
diaporpyrone C
Molecular Formula C11H16O4
IUPAC Name*
6-(4-hydroxybutan-2-yl)-4-methoxy-3-methylpyran-2-one
SMILES
COc1cc(C(C)CCO)oc(=O)c1C
InChI
InChI=1S/C11H16O4/c1-7(4-5-12)9-6-10(14-3)8(2)11(13)15-9/h6-7,12H,4-5H2,1-3H3/t7-/m1/s1
InChIKey
OFLKDSVVSUUESH-SSDOTTSWSA-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: 212.24 ALogp: 1.4
HBD: 1 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 59.7 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.828

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.665 MDCK Permeability: 0.00004960
Pgp-inhibitor: 0.009 Pgp-substrate: 0.088
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.239

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.883 Plasma Protein Binding (PPB): 81.53%
Volume Distribution (VD): 0.881 Fu: 26.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.582 CYP1A2-substrate: 0.906
CYP2C19-inhibitor: 0.206 CYP2C19-substrate: 0.819
CYP2C9-inhibitor: 0.07 CYP2C9-substrate: 0.64
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.653
CYP3A4-inhibitor: 0.034 CYP3A4-substrate: 0.422

ADMET: Excretion

Clearance (CL): 8.082 Half-life (T1/2): 0.67

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.67
Drug-inuced Liver Injury (DILI): 0.547 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.067 Maximum Recommended Daily Dose: 0.101
Skin Sensitization: 0.288 Carcinogencity: 0.086
Eye Corrosion: 0.129 Eye Irritation: 0.664
Respiratory Toxicity: 0.029
*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.