Natural Product: ENC002244

NPs Basic Information

Download MOL File
Name
4-Hydroxyisobenzofuran-1(3H)-one
Molecular Formula C8H6O3
IUPAC Name*
4-hydroxy-3H-2-benzofuran-1-one
SMILES
C1C2=C(C=CC=C2O)C(=O)O1
InChI
InChI=1S/C8H6O3/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3,9H,4H2
InChIKey
ZSCIMKFWMUXNBS-UHFFFAOYSA-N
Synonyms
4-Hydroxyisobenzofuran-1(3H)-one; 13161-32-5; 4-hydroxyphthalide; 4-hydroxy-3H-2-benzofuran-1-one; MFCD15143974; 4-hydroxy-1,3-dihydro-2-benzofuran-1-one; 4-hydroxy-2-benzofuran-1(3H)-one; SCHEMBL78594; DTXSID60506053; CHEBI:178339; 4-hydroxy-3H-2-benzouran-1-one; 4-hydroxy-3H-isobenzofuran-1-one; ZINC14505663; 4-Hydroxyisobenzo[b]furan-1(3H)-one; AKOS005166872; 4-Hydroxy-1(3H)-isobenzofuranone, 9CI; SY274862; WS-01368; CS-0324557
CAS 13161-32-5
PubChem CID 12662077
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isocoumarans
        • Subclass: Isobenzofuranones
          • Direct Parent: Phthalides

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: 150.13 ALogp: 1.0
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.57

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.581 MDCK Permeability: 0.00003000
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.208

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.726 Plasma Protein Binding (PPB): 77.15%
Volume Distribution (VD): 0.845 Fu: 23.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.928 CYP1A2-substrate: 0.394
CYP2C19-inhibitor: 0.403 CYP2C19-substrate: 0.137
CYP2C9-inhibitor: 0.18 CYP2C9-substrate: 0.806
CYP2D6-inhibitor: 0.377 CYP2D6-substrate: 0.607
CYP3A4-inhibitor: 0.042 CYP3A4-substrate: 0.171

ADMET: Excretion

Clearance (CL): 15.063 Half-life (T1/2): 0.902

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.103
Drug-inuced Liver Injury (DILI): 0.363 AMES Toxicity: 0.739
Rat Oral Acute Toxicity: 0.167 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.385 Carcinogencity: 0.77
Eye Corrosion: 0.225 Eye Irritation: 0.97
Respiratory Toxicity: 0.071
*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
ENC002236 0.512 D07HBX 0.289
ENC006137 0.511 D03GET 0.264
ENC000584 0.426 D0Q5NX 0.254
ENC000856 0.426 D00IUG 0.254
ENC002432 0.426 D0C4YC 0.250
ENC005720 0.426 D01WJL 0.250
ENC002082 0.426 D0E9CD 0.245
ENC006108 0.408 D0S2BT 0.245
ENC003193 0.404 D05VLS 0.240
ENC005856 0.396 D05VGL 0.240
*Note: the compound similarity was calculated by RDKIT.