NPs Basic Information

Name
3-Hydroxy-4-(3-hydroxyphenyl)-2-quinolone monohydrate
Molecular Formula C15H13NO4
IUPAC Name*
3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one;hydrate
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)N2)O)C3=CC(=CC=C3)O.O
InChI
InChI=1S/C15H11NO3.H2O/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)16-15(19)14(13)18;/h1-8,17-18H,(H,16,19);1H2
InChIKey
IJEZOGQRMFJJDQ-UHFFFAOYSA-N
Synonyms
3-Hydroxy-4-(3-hydroxyphenyl)-2-quinolone monohydrate; 3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one monohydrate
CAS NA
PubChem CID 139081583
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Quinolines and derivative
        • Subclass: Phenylquinolines
          • Direct Parent: Phenylquinolines

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: 271.27 ALogp: 1.8
HBD: 4 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 70.6 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.632

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.042 MDCK Permeability: 0.00001090
Pgp-inhibitor: 0.005 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.023 20% Bioavailability (F20%): 0.821
30% Bioavailability (F30%): 0.305

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.096 Plasma Protein Binding (PPB): 97.25%
Volume Distribution (VD): 0.355 Fu: 1.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.969 CYP1A2-substrate: 0.121
CYP2C19-inhibitor: 0.338 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.421 CYP2C9-substrate: 0.792
CYP2D6-inhibitor: 0.539 CYP2D6-substrate: 0.453
CYP3A4-inhibitor: 0.499 CYP3A4-substrate: 0.14

ADMET: Excretion

Clearance (CL): 5.596 Half-life (T1/2): 0.852

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.09
Drug-inuced Liver Injury (DILI): 0.973 AMES Toxicity: 0.277
Rat Oral Acute Toxicity: 0.114 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.419 Carcinogencity: 0.22
Eye Corrosion: 0.004 Eye Irritation: 0.531
Respiratory Toxicity: 0.741
*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
ENC000858 0.982 D09LDR 0.366
ENC005446 0.750 D02TJS 0.355
ENC005445 0.577 D0QV5T 0.353
ENC001109 0.528 D0P3JU 0.345
ENC003390 0.493 D04BNP 0.341
ENC002926 0.437 D0J6WW 0.341
ENC002154 0.427 D0R2OA 0.337
ENC002323 0.414 D0T5WK 0.337
ENC003516 0.410 D06TJJ 0.337
ENC004650 0.410 D0E3OF 0.333
*Note: the compound similarity was calculated by RDKIT.