Natural Product: ENC003466

NPs Basic Information

Download MOL File
Name
(+/-)-7-Hyrdoxypyrenocine M
Molecular Formula C12H18O5
IUPAC Name*
5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one
SMILES
CCCC(CC1=C(C(=CC(=O)O1)OC)CO)O
InChI
InChI=1S/C12H18O5/c1-3-4-8(14)5-11-9(7-13)10(16-2)6-12(15)17-11/h6,8,13-14H,3-5,7H2,1-2H3
InChIKey
OCWLWZCNHFJPEG-UHFFFAOYSA-N
Synonyms
(+/-)-7-Hyrdoxypyrenocine M; CHEMBL3933517
CAS NA
PubChem CID 134138517
ChEMBL ID CHEMBL3933517
*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: 242.27 ALogp: 0.0
HBD: 2 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.785

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.803 MDCK Permeability: 0.00057336
Pgp-inhibitor: 0.002 Pgp-substrate: 0.949
Human Intestinal Absorption (HIA): 0.048 20% Bioavailability (F20%): 0.04
30% Bioavailability (F30%): 0.889

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.257 Plasma Protein Binding (PPB): 29.60%
Volume Distribution (VD): 0.778 Fu: 59.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.318 CYP1A2-substrate: 0.934
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.702
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.451
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.527
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.188

ADMET: Excretion

Clearance (CL): 9.802 Half-life (T1/2): 0.907

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.689
Drug-inuced Liver Injury (DILI): 0.547 AMES Toxicity: 0.083
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.124
Skin Sensitization: 0.226 Carcinogencity: 0.109
Eye Corrosion: 0.004 Eye Irritation: 0.091
Respiratory Toxicity: 0.045
*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.