NPs Basic Information

Name
epi-deoxybrevianamide E
Molecular Formula C21H25N3O2
IUPAC Name*
3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
C=CC(C)(C)c1[nH]c2ccccc2c1CC1NC(=O)C2CCCN2C1=O
InChI
InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)
InChIKey
KUGNSEAHJVSMAJ-UHFFFAOYSA-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: 351.45 ALogp: 2.7
HBD: 2 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 65.2 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.829

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.792 MDCK Permeability: 0.00002010
Pgp-inhibitor: 0.912 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.777 Plasma Protein Binding (PPB): 83.29%
Volume Distribution (VD): 0.809 Fu: 10.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.094 CYP1A2-substrate: 0.555
CYP2C19-inhibitor: 0.765 CYP2C19-substrate: 0.426
CYP2C9-inhibitor: 0.465 CYP2C9-substrate: 0.882
CYP2D6-inhibitor: 0.111 CYP2D6-substrate: 0.754
CYP3A4-inhibitor: 0.928 CYP3A4-substrate: 0.651

ADMET: Excretion

Clearance (CL): 1.826 Half-life (T1/2): 0.35

ADMET: Toxicity

hERG Blockers: 0.041 Human Hepatotoxicity (H-HT): 0.625
Drug-inuced Liver Injury (DILI): 0.243 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.926 Maximum Recommended Daily Dose: 0.694
Skin Sensitization: 0.345 Carcinogencity: 0.141
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.953
*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
ENC000981 1.000 D05MQK 0.298
ENC004929 0.721 D08VRO 0.289
ENC004930 0.697 D09ZIO 0.289
ENC001926 0.690 D0U7GP 0.287
ENC002631 0.655 D01JGV 0.287
ENC002925 0.640 D0U7GK 0.286
ENC004932 0.640 D0H4JM 0.276
ENC000975 0.614 D0Q5NX 0.273
ENC004610 0.614 D02DMQ 0.269
ENC003217 0.595 D04ACW 0.265
*Note: the compound similarity was calculated by RDKIT.