Natural Product: ENC006135

NPs Basic Information

Download MOL File
Name
(5R,6S)-5-(hydroxymethyl)-6-methyl-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-1-one
Molecular Formula C10H12O4
IUPAC Name*
5-(hydroxymethyl)-6-methyl-5,6-dihydro-3H-pyrano[3,4-c]pyran-1-one
SMILES
CC1OC=C2C(=O)OCC=C2C1CO
InChI
InChI=1S/C10H12O4/c1-6-8(4-11)7-2-3-13-10(12)9(7)5-14-6/h2,5-6,8,11H,3-4H2,1H3/t6-,8+/m0/s1
InChIKey
NBSLZWJIXPVCJN-POYBYMJQSA-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: Dihydropyranones

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: 196.2 ALogp: 0.4
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.629

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.572 MDCK Permeability: 0.00001300
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.979
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.865 Plasma Protein Binding (PPB): 31.68%
Volume Distribution (VD): 1.142 Fu: 72.62%

ADMET: Metabolism

CYP1A2-inhibitor: 0.789 CYP1A2-substrate: 0.467
CYP2C19-inhibitor: 0.075 CYP2C19-substrate: 0.413
CYP2C9-inhibitor: 0.031 CYP2C9-substrate: 0.08
CYP2D6-inhibitor: 0.273 CYP2D6-substrate: 0.18
CYP3A4-inhibitor: 0.093 CYP3A4-substrate: 0.376

ADMET: Excretion

Clearance (CL): 6.326 Half-life (T1/2): 0.836

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.809
Drug-inuced Liver Injury (DILI): 0.167 AMES Toxicity: 0.452
Rat Oral Acute Toxicity: 0.594 Maximum Recommended Daily Dose: 0.692
Skin Sensitization: 0.672 Carcinogencity: 0.96
Eye Corrosion: 0.003 Eye Irritation: 0.092
Respiratory Toxicity: 0.228
*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.