Natural Product: ENC005214

NPs Basic Information

Download MOL File
Name
macrocarpon C
Molecular Formula C13H12O4
IUPAC Name*
2-[(3,5-dihydroxyphenyl)methyl]-6-methylpyran-4-one
SMILES
Cc1cc(=O)cc(Cc2cc(O)cc(O)c2)o1
InChI
InChI=1S/C13H12O4/c1-8-2-10(14)7-13(17-8)5-9-3-11(15)6-12(16)4-9/h2-4,6-7,15-16H,5H2,1H3
InChIKey
NRHPLXVYFGEACJ-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: Benzenoids
      • Class: Phenols
        • Subclass: Benzenediols
          • Direct Parent: Resorcinols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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: 232.23 ALogp: 2.0
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 70.7 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.834

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.717 MDCK Permeability: 0.00001430
Pgp-inhibitor: 0.003 Pgp-substrate: 0.536
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.036 Plasma Protein Binding (PPB): 86.68%
Volume Distribution (VD): 0.51 Fu: 9.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.868 CYP1A2-substrate: 0.585
CYP2C19-inhibitor: 0.494 CYP2C19-substrate: 0.078
CYP2C9-inhibitor: 0.442 CYP2C9-substrate: 0.943
CYP2D6-inhibitor: 0.542 CYP2D6-substrate: 0.87
CYP3A4-inhibitor: 0.368 CYP3A4-substrate: 0.471

ADMET: Excretion

Clearance (CL): 10.882 Half-life (T1/2): 0.841

ADMET: Toxicity

hERG Blockers: 0.056 Human Hepatotoxicity (H-HT): 0.284
Drug-inuced Liver Injury (DILI): 0.591 AMES Toxicity: 0.043
Rat Oral Acute Toxicity: 0.068 Maximum Recommended Daily Dose: 0.777
Skin Sensitization: 0.884 Carcinogencity: 0.057
Eye Corrosion: 0.058 Eye Irritation: 0.936
Respiratory Toxicity: 0.126
*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.