Natural Product: ENC003316

NPs Basic Information

Download MOL File
Name
Meyeroguilline B
Molecular Formula C9H7NO4
IUPAC Name*
6-hydroxy-4-methoxyisoindole-1,3-dione
SMILES
COC1=CC(=CC2=C1C(=O)NC2=O)O
InChI
InChI=1S/C9H7NO4/c1-14-6-3-4(11)2-5-7(6)9(13)10-8(5)12/h2-3,11H,1H3,(H,10,12,13)
InChIKey
OGXSYNWDTTWUQO-UHFFFAOYSA-N
Synonyms
Meyeroguilline B
CAS NA
PubChem CID 122214821
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Phthalimides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 193.16 ALogp: 0.3
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 75.6 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.643

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.899 MDCK Permeability: 0.00000670
Pgp-inhibitor: 0.001 Pgp-substrate: 0.893
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.073
30% Bioavailability (F30%): 0.954

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.992 Plasma Protein Binding (PPB): 35.10%
Volume Distribution (VD): 0.836 Fu: 64.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.68 CYP1A2-substrate: 0.357
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.046 CYP2C9-substrate: 0.764
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.283
CYP3A4-inhibitor: 0.021 CYP3A4-substrate: 0.122

ADMET: Excretion

Clearance (CL): 9.179 Half-life (T1/2): 0.855

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.105
Drug-inuced Liver Injury (DILI): 0.58 AMES Toxicity: 0.105
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.093
Skin Sensitization: 0.158 Carcinogencity: 0.025
Eye Corrosion: 0.004 Eye Irritation: 0.642
Respiratory Toxicity: 0.118
*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.