Natural Product: ENC003764

NPs Basic Information

Download MOL File
Name
Aniquinazoline C
Molecular Formula C27H31N5O5
IUPAC Name*
(1S,4R)-1-hydroxy-4-[2-hydroxy-2-[(2R,4S)-5-oxo-1-phenyl-4-propan-2-ylimidazolidin-2-yl]propyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
SMILES
CC(C)[C@H]1C(=O)N([C@@H](N1)C(C)(C[C@@H]2C(=O)N[C@@](C3=NC4=CC=CC=C4C(=O)N23)(C)O)O)C5=CC=CC=C5
InChI
InChI=1S/C27H31N5O5/c1-15(2)20-23(35)31(16-10-6-5-7-11-16)24(29-20)26(3,36)14-19-21(33)30-27(4,37)25-28-18-13-9-8-12-17(18)22(34)32(19)25/h5-13,15,19-20,24,29,36-37H,14H2,1-4H3,(H,30,33)/t19-,20+,24-,26?,27+/m1/s1
InChIKey
ALKYEXCSBFPRPV-ALXWUKCCSA-N
Synonyms
Aniquinazoline C
CAS NA
PubChem CID 139587840
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: 505.6 ALogp: 1.6
HBD: 4 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 135.0 Aromatic Rings: 5
Heavy Atoms: 37 QED Weighted: 0.415

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.442 MDCK Permeability: 0.00001910
Pgp-inhibitor: 0.922 Pgp-substrate: 0.138
Human Intestinal Absorption (HIA): 0.041 20% Bioavailability (F20%): 0.028
30% Bioavailability (F30%): 0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.065 Plasma Protein Binding (PPB): 68.49%
Volume Distribution (VD): 0.692 Fu: 33.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.247
CYP2C19-inhibitor: 0.059 CYP2C19-substrate: 0.726
CYP2C9-inhibitor: 0.248 CYP2C9-substrate: 0.259
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.112
CYP3A4-inhibitor: 0.527 CYP3A4-substrate: 0.922

ADMET: Excretion

Clearance (CL): 4.364 Half-life (T1/2): 0.329

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.949
Drug-inuced Liver Injury (DILI): 0.989 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.879
Skin Sensitization: 0.087 Carcinogencity: 0.038
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.703
*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
ENC003666 0.788 D0B1FE 0.319
ENC003601 0.637 D07VHR 0.313
ENC002409 0.589 D0QV5T 0.296
ENC004645 0.525 D0E3OF 0.295
ENC004348 0.496 D0J5YC 0.293
ENC002127 0.466 D0J6WW 0.288
ENC001948 0.466 D06ZPS 0.288
ENC004647 0.455 D0E4DW 0.287
ENC004267 0.455 D03DEI 0.283
ENC002940 0.449 D0J5VR 0.280
*Note: the compound similarity was calculated by RDKIT.