Natural Product: ENC000869

NPs Basic Information

Download MOL File
Name
4-[(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione
Molecular Formula C15H23NO4
IUPAC Name*
4-[(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione
SMILES
C[C@H]1C[C@@H](C(=O)[C@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C
InChI
InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11+,12+/m0/s1
InChIKey
YPHMISFOHDHNIV-GAIPPQHRSA-N
Synonyms
Naramycin B; 642-81-9; 4-[(2R)-2-[(1R,3S,5S)-3,5-Dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-2,6-piperidinedione; NCGC00024910-01; Tocris-0970; 4-[(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione; CHEMBL1078564; CHEBI:95322; DTXSID30859063; TNP00309; NCGC00017363-01; NCGC00017363-02; Q27167192
CAS 642-81-9
PubChem CID 120760
ChEMBL ID CHEMBL1078564
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Piperidines
        • Subclass: Piperidinones
          • Direct Parent: Piperidinediones

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: 281.35 ALogp: 0.5
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 83.5 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.768

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.805 MDCK Permeability: 0.00003510
Pgp-inhibitor: 0.013 Pgp-substrate: 0.128
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.991 Plasma Protein Binding (PPB): 25.16%
Volume Distribution (VD): 0.548 Fu: 67.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.237
CYP2C19-inhibitor: 0.066 CYP2C19-substrate: 0.768
CYP2C9-inhibitor: 0.016 CYP2C9-substrate: 0.515
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.114
CYP3A4-inhibitor: 0.04 CYP3A4-substrate: 0.203

ADMET: Excretion

Clearance (CL): 10.625 Half-life (T1/2): 0.896

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.726
Drug-inuced Liver Injury (DILI): 0.663 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.979 Maximum Recommended Daily Dose: 0.138
Skin Sensitization: 0.238 Carcinogencity: 0.297
Eye Corrosion: 0.003 Eye Irritation: 0.071
Respiratory Toxicity: 0.041
*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
ENC001890 1.000 D07XVN 0.247
ENC005741 0.536 D0WB9V 0.219
ENC005740 0.536 D03QWT 0.212
ENC001024 0.333 D0I5DS 0.210
ENC005846 0.244 D0R2KF 0.207
ENC005972 0.244 D0O5FY 0.206
ENC003132 0.242 D00ETS 0.205
ENC002048 0.240 D06WTZ 0.196
ENC004873 0.237 D0S8LV 0.196
ENC004874 0.237 D03WAJ 0.195
*Note: the compound similarity was calculated by RDKIT.