NPs Basic Information

Name
(+)-acrozine C
Molecular Formula C16H19N3O4
IUPAC Name*
(3S,6S)-3-(1H-indol-3-ylmethyl)-1,3-dimethoxy-6-methylpiperazine-2,5-dione
SMILES
C[C@H]1C(=O)N[C@@](C(=O)N1OC)(CC2=CNC3=CC=CC=C32)OC
InChI
InChI=1S/C16H19N3O4/c1-10-14(20)18-16(22-2,15(21)19(10)23-3)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,17H,8H2,1-3H3,(H,18,20)/t10-,16-/m0/s1
InChIKey
OZHUNWPUOSMOEE-QFYYESIMSA-N
Synonyms
(+)-acrozine C
CAS NA
PubChem CID 156582032
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

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: 317.34 ALogp: 1.2
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 83.7 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.892

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.855 MDCK Permeability: 0.00001720
Pgp-inhibitor: 0.012 Pgp-substrate: 0.096
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.05
30% Bioavailability (F30%): 0.968

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.663 Plasma Protein Binding (PPB): 44.72%
Volume Distribution (VD): 0.807 Fu: 60.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.031 CYP1A2-substrate: 0.952
CYP2C19-inhibitor: 0.387 CYP2C19-substrate: 0.769
CYP2C9-inhibitor: 0.128 CYP2C9-substrate: 0.299
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.13
CYP3A4-inhibitor: 0.15 CYP3A4-substrate: 0.924

ADMET: Excretion

Clearance (CL): 8.322 Half-life (T1/2): 0.677

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.25
Drug-inuced Liver Injury (DILI): 0.97 AMES Toxicity: 0.073
Rat Oral Acute Toxicity: 0.4 Maximum Recommended Daily Dose: 0.412
Skin Sensitization: 0.412 Carcinogencity: 0.132
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.027
*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
D05EJG 0.359
D07RGW 0.317
D0E3WQ 0.309
D08UMH 0.299
D0K0KH 0.289
D00YLW 0.288
D0AN7B 0.287
D08EOD 0.280
D02DMQ 0.279
D0W7WC 0.279
*Note: the compound similarity was calculated by RDKIT.