Natural Product: ENC003223

NPs Basic Information

Download MOL File
Name
(7S)-7-benzyl-4-butan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
Molecular Formula C22H23N3O3
IUPAC Name*
(7S)-7-benzyl-4-butan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
SMILES
CCC(C)C1C2=NC3=C(C=CC=CO3)C(=O)N2[C@H](C(=O)N1)CC4=CC=CC=C4
InChI
InChI=1S/C22H23N3O3/c1-3-14(2)18-19-24-21-16(11-7-8-12-28-21)22(27)25(19)17(20(26)23-18)13-15-9-5-4-6-10-15/h4-12,14,17-18H,3,13H2,1-2H3,(H,23,26)/t14?,17-,18?/m0/s1
InChIKey
UOBOWSHNMYJJFQ-GMXGEUMGSA-N
Synonyms
Brevianamide P
CAS NA
PubChem CID 102054512
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazines
        • Subclass: Pyrimidines and pyrimidin
          • Direct Parent: Pyrimidones

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: 377.4 ALogp: 3.4
HBD: 1 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 71.0 Aromatic Rings: 4
Heavy Atoms: 28 QED Weighted: 0.876

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.744 MDCK Permeability: 0.00003170
Pgp-inhibitor: 0.968 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.032 Plasma Protein Binding (PPB): 98.10%
Volume Distribution (VD): 0.373 Fu: 0.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.854 CYP1A2-substrate: 0.308
CYP2C19-inhibitor: 0.607 CYP2C19-substrate: 0.314
CYP2C9-inhibitor: 0.893 CYP2C9-substrate: 0.754
CYP2D6-inhibitor: 0.089 CYP2D6-substrate: 0.288
CYP3A4-inhibitor: 0.617 CYP3A4-substrate: 0.754

ADMET: Excretion

Clearance (CL): 6.329 Half-life (T1/2): 0.728

ADMET: Toxicity

hERG Blockers: 0.054 Human Hepatotoxicity (H-HT): 0.549
Drug-inuced Liver Injury (DILI): 0.171 AMES Toxicity: 0.027
Rat Oral Acute Toxicity: 0.165 Maximum Recommended Daily Dose: 0.987
Skin Sensitization: 0.055 Carcinogencity: 0.964
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.351
*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
ENC004267 0.670 D0J6WW 0.287
ENC004609 0.545 D0O7SP 0.285
ENC003272 0.490 D0QV5T 0.284
ENC004348 0.459 D05EPM 0.284
ENC004646 0.440 D06ZPS 0.276
ENC004647 0.440 D0R2OA 0.273
ENC004606 0.440 D07VHR 0.270
ENC004605 0.440 D0T5UL 0.269
ENC004645 0.425 D09NNH 0.268
ENC004608 0.420 D07RGW 0.265
*Note: the compound similarity was calculated by RDKIT.