NPs Basic Information

Name
Isoaspergilline B
Molecular Formula C22H21N3O2
IUPAC Name*
4-benzyl-1-butan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILES
CCC(C)=C1NC(=O)C(Cc2ccccc2)n2c1nc1ccccc1c2=O
InChI
InChI=1S/C22H21N3O2/c1-3-14(2)19-20-23-17-12-8-7-11-16(17)22(27)25(20)18(21(26)24-19)13-15-9-5-4-6-10-15/h4-12,18H,3,13H2,1-2H3,(H,24,26)/b19-14-/t18-/m1/s1
InChIKey
GBZSYJMOYLUBSZ-GXYBQNOFSA-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: Organoheterocyclic compou
      • Class: Diazanaphthalenes
        • Subclass: Benzodiazines
          • Direct Parent: Quinazolines

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: 359.43 ALogp: 3.5
HBD: 1 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 64.0 Aromatic Rings: 4
Heavy Atoms: 27 QED Weighted: 0.762

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.722 MDCK Permeability: 0.00002530
Pgp-inhibitor: 0.31 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.04
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.035 Plasma Protein Binding (PPB): 98.13%
Volume Distribution (VD): 0.297 Fu: 0.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.79 CYP1A2-substrate: 0.54
CYP2C19-inhibitor: 0.641 CYP2C19-substrate: 0.281
CYP2C9-inhibitor: 0.811 CYP2C9-substrate: 0.392
CYP2D6-inhibitor: 0.308 CYP2D6-substrate: 0.165
CYP3A4-inhibitor: 0.511 CYP3A4-substrate: 0.812

ADMET: Excretion

Clearance (CL): 5.962 Half-life (T1/2): 0.671

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.755
Drug-inuced Liver Injury (DILI): 0.936 AMES Toxicity: 0.197
Rat Oral Acute Toxicity: 0.254 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.034 Carcinogencity: 0.899
Eye Corrosion: 0.003 Eye Irritation: 0.081
Respiratory Toxicity: 0.162
*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
D0E3OF 0.365
D0B1FE 0.363
D0QV5T 0.356
D08FTG 0.355
D07VHR 0.349
D0KS6W 0.333
D0G1VX 0.333
D0E4DW 0.333
D0G9YH 0.331
D0T5UL 0.330
*Note: the compound similarity was calculated by RDKIT.