Natural Product: ENC001477

NPs Basic Information

Download MOL File
Name
2-Heptyl-3-hydroxy-4-quinolone
Molecular Formula C16H21NO2
IUPAC Name*
2-heptyl-3-hydroxy-1H-quinolin-4-one
SMILES
CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)O
InChI
InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)
InChIKey
CEIUIHOQDSVZJQ-UHFFFAOYSA-N
Synonyms
2-HEPTYL-3-HYDROXY-4-QUINOLONE; 2-heptyl-3-hydroxy-4(1H)-quinolone; 2-heptyl-3-hydroxy-1H-quinolin-4-one; 521313-35-9; 2-Heptyl-3-hydroxy-quinolone; Pseudomonas quinolone signal; 2-Heptyl-3-hydroxyl-4-quinolone; 2-HEPTYLQUINOLINE-3,4-DIOL; PQS; CHEMBL2426244; CHEBI:29472; 4(1H)-Quinolinone, 2-heptyl-3-hydroxy-; SCHEMBL130919; 3,4-dihydroxy-2-heptylquinoline; DTXSID00376772; ZINC8436860; BDBM50440134; AKOS015897030; SB71720; DA-26186; FT-0647383; FT-0761545; 2-nonylquinoline-3,4-diol:Series 3 HAQ C9; F16823; 985H279; J-002218; Q27110090; 2-Heptyl-3-hydroxy-4(1H)-quinolone, >=96.0% (HPLC); JWW
CAS 521313-35-9
PubChem CID 2763159
ChEMBL ID CHEMBL2426244
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Quinolines and derivative
        • Subclass: Quinolones and derivative
          • Direct Parent: Hydroxyquinolones

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: 259.34 ALogp: 4.7
HBD: 2 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 49.3 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.754

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.87 MDCK Permeability: 0.00001900
Pgp-inhibitor: 0.461 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.331
30% Bioavailability (F30%): 0.208

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.16 Plasma Protein Binding (PPB): 97.39%
Volume Distribution (VD): 0.594 Fu: 1.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.951 CYP1A2-substrate: 0.718
CYP2C19-inhibitor: 0.802 CYP2C19-substrate: 0.183
CYP2C9-inhibitor: 0.633 CYP2C9-substrate: 0.911
CYP2D6-inhibitor: 0.766 CYP2D6-substrate: 0.417
CYP3A4-inhibitor: 0.26 CYP3A4-substrate: 0.177

ADMET: Excretion

Clearance (CL): 2.339 Half-life (T1/2): 0.59

ADMET: Toxicity

hERG Blockers: 0.056 Human Hepatotoxicity (H-HT): 0.105
Drug-inuced Liver Injury (DILI): 0.147 AMES Toxicity: 0.348
Rat Oral Acute Toxicity: 0.173 Maximum Recommended Daily Dose: 0.062
Skin Sensitization: 0.928 Carcinogencity: 0.138
Eye Corrosion: 0.041 Eye Irritation: 0.943
Respiratory Toxicity: 0.956
*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
ENC004685 0.441 D04VKS 0.343
ENC004179 0.392 D07UHS 0.318
ENC000534 0.391 D0E7PQ 0.301
ENC000617 0.354 D0E3SH 0.290
ENC002006 0.346 D0P5GE 0.289
ENC002935 0.346 D0V7XF 0.287
ENC002793 0.343 D06CVT 0.286
ENC002062 0.341 D0O2YE 0.286
ENC000863 0.341 D06ZPS 0.284
ENC004665 0.337 D0QV5T 0.281
*Note: the compound similarity was calculated by RDKIT.