NPs Basic Information

Name
Isobenzofuranone A
Molecular Formula C11H10O5
IUPAC Name*
methyl2-(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)acetate
SMILES
COC(=O)CC1OC(=O)c2c(O)cccc21
InChI
InChI=1S/C11H10O5/c1-15-9(13)5-8-6-3-2-4-7(12)10(6)11(14)16-8/h2-4,8,12H,5H2,1H3
InChIKey
XJDPLHFMBSHYTB-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: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Benzofuranones
          • Direct Parent: Benzofuranones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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

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 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

NPs Physi-Chem Properties

Molecular Weight: 222.2 ALogp: 1.2
HBD: 1 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.77

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.782 MDCK Permeability: 0.00001730
Pgp-inhibitor: 0 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.621

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.104 Plasma Protein Binding (PPB): 90.88%
Volume Distribution (VD): 0.698 Fu: 19.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.806 CYP1A2-substrate: 0.642
CYP2C19-inhibitor: 0.064 CYP2C19-substrate: 0.11
CYP2C9-inhibitor: 0.426 CYP2C9-substrate: 0.853
CYP2D6-inhibitor: 0.095 CYP2D6-substrate: 0.302
CYP3A4-inhibitor: 0.115 CYP3A4-substrate: 0.188

ADMET: Excretion

Clearance (CL): 13.744 Half-life (T1/2): 0.892

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.616
Drug-inuced Liver Injury (DILI): 0.981 AMES Toxicity: 0.221
Rat Oral Acute Toxicity: 0.486 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.704 Carcinogencity: 0.481
Eye Corrosion: 0.082 Eye Irritation: 0.292
Respiratory Toxicity: 0.465
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002190 0.552 D0U0OT 0.292
ENC005566 0.519 D07HBX 0.268
ENC003296 0.519 D0WN0U 0.261
ENC001992 0.519 D0S0LZ 0.255
ENC005533 0.519 D0E9CD 0.254
ENC005565 0.519 D07MGA 0.250
ENC003003 0.519 D0Q5MQ 0.247
ENC002629 0.519 D0Y0JH 0.244
ENC002022 0.519 D0Z7KE 0.242
ENC005780 0.500 D0BA6T 0.239
*Note: the compound similarity was calculated by RDKIT.