Natural Product: ENC001381

NPs Basic Information

Download MOL File
Name
4-Methyl-6-nitroquinolin-2-ol
Molecular Formula C10H8N2O3
IUPAC Name*
4-methyl-6-nitro-1H-quinolin-2-one
SMILES
CC1=CC(=O)NC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H8N2O3/c1-6-4-10(13)11-9-3-2-7(12(14)15)5-8(6)9/h2-5H,1H3,(H,11,13)
InChIKey
QBBNQTCDZWMPAH-UHFFFAOYSA-N
Synonyms
4-methyl-6-nitroquinolin-2-ol; 90771-17-8; 4-methyl-6-nitro-1H-quinolin-2-one; 4-Methyl-6-nitro-2(1H)-quinolinone; 2-Hydroxy-4-methyl-6-nitroquinoline; CBMicro_033436; Cambridge id 5796050; Oprea1_082474; Oprea1_318868; SCHEMBL5909911; CHEMBL1886151; DTXSID80346059; ALBB-005438; ZINC9461262; BBL013251; MFCD01014320; STK503410; STK736439; 4-methyl-6-nitroquinolin-2(1H)-one; AKOS000264872; AKOS003388296; SB68740; NCGC00188260-01; 4-Methyl-6-nitro-2(1H)-quinolinone #; VS-03721; BIM-0033578.P001; BB 0260320; CS-0257735; 1,2-dihydro-4-methyl-6-nitro-2-oxo quinoline; 1,2-Dihydro-4-methyl-6-nitro-2-oxoquinoline; D84402; EN300-6763387; 4-METHYL-6-NITRO-1,2-DIHYDROQUINOLIN-2-ONE; Z57464802
CAS 90771-17-8
PubChem CID 609262
ChEMBL ID CHEMBL1886151
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Quinolines and derivative
        • Subclass: Nitroquinolines and deriv
          • Direct Parent: Nitroquinolines and deriv

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: 204.18 ALogp: 1.1
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 74.9 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.572

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.646 MDCK Permeability: 0.00009520
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.404 Plasma Protein Binding (PPB): 88.69%
Volume Distribution (VD): 0.607 Fu: 6.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.967 CYP1A2-substrate: 0.865
CYP2C19-inhibitor: 0.311 CYP2C19-substrate: 0.084
CYP2C9-inhibitor: 0.057 CYP2C9-substrate: 0.706
CYP2D6-inhibitor: 0.058 CYP2D6-substrate: 0.482
CYP3A4-inhibitor: 0.066 CYP3A4-substrate: 0.146

ADMET: Excretion

Clearance (CL): 5.385 Half-life (T1/2): 0.431

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.573
Drug-inuced Liver Injury (DILI): 0.906 AMES Toxicity: 0.981
Rat Oral Acute Toxicity: 0.177 Maximum Recommended Daily Dose: 0.728
Skin Sensitization: 0.92 Carcinogencity: 0.885
Eye Corrosion: 0.062 Eye Irritation: 0.968
Respiratory Toxicity: 0.95
*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
ENC000798 0.351 D0T5WK 0.329
ENC001539 0.351 D0J9ZR 0.324
ENC000034 0.340 D0CP4E 0.321
ENC001364 0.315 D0W2NM 0.313
ENC004685 0.288 D0Y7PG 0.301
ENC000118 0.281 D0A1DH 0.291
ENC002926 0.275 D0IT2X 0.288
ENC005178 0.274 D0I8DD 0.277
ENC000178 0.273 D0SN9T 0.273
ENC005445 0.273 D05HFY 0.270
*Note: the compound similarity was calculated by RDKIT.