Natural Product: ENC003666

NPs Basic Information

Download MOL File
Name
Aniquinazoline B
Molecular Formula C27H31N5O4
IUPAC Name*
(1R,4R)-4-[2-hydroxy-2-[(2R,4S)-5-oxo-1-phenyl-4-propan-2-ylimidazolidin-2-yl]propyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILES
C[C@@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC(C)([C@@H]4N[C@H](C(=O)N4C5=CC=CC=C5)C(C)C)O
InChI
InChI=1S/C27H31N5O4/c1-15(2)21-25(35)31(17-10-6-5-7-11-17)26(30-21)27(4,36)14-20-23(33)28-16(3)22-29-19-13-9-8-12-18(19)24(34)32(20)22/h5-13,15-16,20-21,26,30,36H,14H2,1-4H3,(H,28,33)/t16-,20-,21+,26-,27?/m1/s1
InChIKey
PZCYVUJYVOAEFM-MJKJVAEFSA-N
Synonyms
Aniquinazoline B
CAS NA
PubChem CID 139585730
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azolidines
        • Subclass: Imidazolidines
          • Direct Parent: Phenylimidazolidines

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: 489.6 ALogp: 2.3
HBD: 3 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 114.0 Aromatic Rings: 5
Heavy Atoms: 36 QED Weighted: 0.507

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.382 MDCK Permeability: 0.00001300
Pgp-inhibitor: 0.998 Pgp-substrate: 0.074
Human Intestinal Absorption (HIA): 0.086 20% Bioavailability (F20%): 0.026
30% Bioavailability (F30%): 0.139

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.041 Plasma Protein Binding (PPB): 69.44%
Volume Distribution (VD): 0.647 Fu: 26.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.03 CYP1A2-substrate: 0.109
CYP2C19-inhibitor: 0.166 CYP2C19-substrate: 0.668
CYP2C9-inhibitor: 0.564 CYP2C9-substrate: 0.173
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.165
CYP3A4-inhibitor: 0.789 CYP3A4-substrate: 0.899

ADMET: Excretion

Clearance (CL): 3.089 Half-life (T1/2): 0.191

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.989
Drug-inuced Liver Injury (DILI): 0.987 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.012 Maximum Recommended Daily Dose: 0.843
Skin Sensitization: 0.081 Carcinogencity: 0.041
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.439
*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
ENC003764 0.788 D0B1FE 0.324
ENC003601 0.583 D07VHR 0.317
ENC002127 0.582 D0QV5T 0.301
ENC001979 0.534 D0E3OF 0.299
ENC005478 0.534 D0J6WW 0.293
ENC004267 0.526 D06ZPS 0.292
ENC003272 0.509 D03DEI 0.287
ENC004609 0.479 D08FTG 0.284
ENC002409 0.466 D0J5VR 0.284
ENC004647 0.463 D06IXT 0.281
*Note: the compound similarity was calculated by RDKIT.