Natural Product: ENC002449

NPs Basic Information

Download MOL File
Name
Paecilin B
Molecular Formula C16H16O7
IUPAC Name*
methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate
SMILES
CC1CC(=O)OC1C2(CC(=O)C3=C(C=CC=C3O2)O)C(=O)OC
InChI
InChI=1S/C16H16O7/c1-8-6-12(19)22-14(8)16(15(20)21-2)7-10(18)13-9(17)4-3-5-11(13)23-16/h3-5,8,14,17H,6-7H2,1-2H3
InChIKey
QOBIDOOHIOXPIA-UHFFFAOYSA-N
Synonyms
Paecilin B; methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate
CAS NA
PubChem CID 23582931
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 320.29 ALogp: 1.8
HBD: 1 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 99.1 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.828

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.994 MDCK Permeability: 0.00002180
Pgp-inhibitor: 0.138 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.058 20% Bioavailability (F20%): 0.015
30% Bioavailability (F30%): 0.934

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.945 Plasma Protein Binding (PPB): 74.03%
Volume Distribution (VD): 0.484 Fu: 23.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.35 CYP1A2-substrate: 0.654
CYP2C19-inhibitor: 0.416 CYP2C19-substrate: 0.297
CYP2C9-inhibitor: 0.258 CYP2C9-substrate: 0.703
CYP2D6-inhibitor: 0.039 CYP2D6-substrate: 0.344
CYP3A4-inhibitor: 0.753 CYP3A4-substrate: 0.347

ADMET: Excretion

Clearance (CL): 16.039 Half-life (T1/2): 0.61

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.316
Drug-inuced Liver Injury (DILI): 0.918 AMES Toxicity: 0.078
Rat Oral Acute Toxicity: 0.433 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.068 Carcinogencity: 0.725
Eye Corrosion: 0.003 Eye Irritation: 0.031
Respiratory Toxicity: 0.039
*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.