NPs Basic Information

Name
(±)-Acrozine B
Molecular Formula C16H19N3O4S
IUPAC Name*
6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1-methoxy-3-methylsulfanylpiperazine-2,5-dione
SMILES
CON1C(=O)C(Cc2c[nH]c3ccccc23)(SC)NC(=O)C1CO
InChI
InChI=1S/C16H19N3O4S/c1-23-19-13(9-20)14(21)18-16(24-2,15(19)22)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8,13,17,20H,7,9H2,1-2H3,(H,18,21)/t13-,16-/m0/s1
InChIKey
URSNEXGMZBGKLE-BBRMVZONSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 349.41 ALogp: 0.7
HBD: 3 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 94.7 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.75

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.632 MDCK Permeability: 0.00000561
Pgp-inhibitor: 0.001 Pgp-substrate: 0.154
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.187

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.712 Plasma Protein Binding (PPB): 47.80%
Volume Distribution (VD): 0.604 Fu: 65.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.039 CYP1A2-substrate: 0.911
CYP2C19-inhibitor: 0.589 CYP2C19-substrate: 0.759
CYP2C9-inhibitor: 0.226 CYP2C9-substrate: 0.838
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.108
CYP3A4-inhibitor: 0.155 CYP3A4-substrate: 0.918

ADMET: Excretion

Clearance (CL): 5.372 Half-life (T1/2): 0.705

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.243
Drug-inuced Liver Injury (DILI): 0.954 AMES Toxicity: 0.08
Rat Oral Acute Toxicity: 0.373 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.101 Carcinogencity: 0.087
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.01
*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 0.363
D07RGW 0.306
D0AN7B 0.292
D08UMH 0.289
D02DMQ 0.283
D0NG7O 0.283
D00YLW 0.280
D0K0KH 0.280
D0E3WQ 0.275
D0W7WC 0.272
*Note: the compound similarity was calculated by RDKIT.