Natural Product: ENC000858

NPs Basic Information

Download MOL File
Name
Viridicatol
Molecular Formula C15H11NO3
IUPAC Name*
3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)N2)O)C3=CC(=CC=C3)O
InChI
InChI=1S/C15H11NO3/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)
InChIKey
QIJIOTTYIGBOQA-UHFFFAOYSA-N
Synonyms
Viridicatol; 14484-44-7; 3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one; 2(1H)-Quinolinone, 3-hydroxy-4-(3-hydroxyphenyl)-; 45P12JNE0L; Carbostyril, 3-hydroxy-4-(m-hydroxyphenyl)-; UNII-45P12JNE0L; 3-Hydroxy-4-(3-hydroxyphenyl)-2(1H)-quinolinone; 3-hydroxy-4-(3-hydroxyphenyl)quinolin-2(1H)-one; MEGxm0_000057; ACon0_001482; DTXSID60893995; ZINC5117508; NSC794085; NSC-794085; 4-(3-Hydroxyphenyl)-2,3-quinolinediol #; HY-116474; CS-0065593; F76730; 3-hydroxy-4-(3-hydroxyphenyl) quinolin-2(1h)-one; Q27258853; 3-hydroxy-4-(3-hydroxyphenyl)-1,2-dihydroquinolin-2-one; NCGC00380299-01!3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one
CAS 14484-44-7
PubChem CID 115033
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: 253.25 ALogp: 2.0
HBD: 3 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 69.6 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.622

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
ENC003571 0.982 D09LDR 0.370
ENC005446 0.762 D02TJS 0.359
ENC005445 0.586 D0QV5T 0.357
ENC001109 0.535 D0P3JU 0.349
ENC003390 0.500 D0J6WW 0.345
ENC002926 0.443 D04BNP 0.345
ENC002154 0.432 D0R2OA 0.341
ENC002323 0.420 D0T5WK 0.341
ENC003516 0.416 D06TJJ 0.340
ENC004650 0.415 D07JVL 0.337
*Note: the compound similarity was calculated by RDKIT.