NPs Basic Information

Name
Akodionine
Molecular Formula C10H16N2O2
IUPAC Name*
(1S,8aR)-1-propan-2-yl-1,2,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-3,5-dione
SMILES
CC(C)[C@H]1[C@H]2CCCC(=O)N2C(=O)N1
InChI
InChI=1S/C10H16N2O2/c1-6(2)9-7-4-3-5-8(13)12(7)10(14)11-9/h6-7,9H,3-5H2,1-2H3,(H,11,14)/t7-,9+/m1/s1
InChIKey
LGBLJRRKJGMNEN-APPZFPTMSA-N
Synonyms
Akodionine
CAS NA
PubChem CID 139583390
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Piperidines
        • Subclass: Piperidinones
          • Direct Parent: Piperidinones

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: 196.25 ALogp: 1.0
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.692

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.625 MDCK Permeability: 0.00001860
Pgp-inhibitor: 0.002 Pgp-substrate: 0.59
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.195
30% Bioavailability (F30%): 0.586

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.999 Plasma Protein Binding (PPB): 41.38%
Volume Distribution (VD): 0.845 Fu: 60.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.033 CYP1A2-substrate: 0.473
CYP2C19-inhibitor: 0.088 CYP2C19-substrate: 0.84
CYP2C9-inhibitor: 0.042 CYP2C9-substrate: 0.494
CYP2D6-inhibitor: 0.041 CYP2D6-substrate: 0.237
CYP3A4-inhibitor: 0.119 CYP3A4-substrate: 0.628

ADMET: Excretion

Clearance (CL): 6.58 Half-life (T1/2): 0.732

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.496
Drug-inuced Liver Injury (DILI): 0.617 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.068 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.446 Carcinogencity: 0.047
Eye Corrosion: 0.004 Eye Irritation: 0.095
Respiratory Toxicity: 0.032
*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
ENC005409 0.407 D0E1XL 0.250
ENC001901 0.407 D0P7VJ 0.236
ENC000820 0.407 D00ETS 0.235
ENC005207 0.407 D02IIW 0.233
ENC005973 0.407 D0Q4YK 0.226
ENC005708 0.362 D0S8LV 0.220
ENC005848 0.362 D0R2KF 0.219
ENC000834 0.362 D04CSZ 0.218
ENC005974 0.362 D0N4EC 0.204
ENC001907 0.362 D02DPU 0.203
*Note: the compound similarity was calculated by RDKIT.