NPs Basic Information

Name
brevianamide V
Molecular Formula C21H23N3O2
IUPAC Name*
(3Z,8aS)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\3/C(=O)N4CCC[C@H]4C(=O)N3
InChI
InChI=1S/C21H23N3O2/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/h4-6,8-9,12,17,22H,1,7,10-11H2,2-3H3,(H,23,25)/b16-12-/t17-/m0/s1
InChIKey
OLIPWSSLWWMAAT-WBILKINKSA-N
Synonyms
brevianamide V; (3Z,8aS)-3-[[2-(1,1-dimethylallyl)-1H-indol-3-yl]methylene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CAS NA
PubChem CID 71480344
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 349.4 ALogp: 3.6
HBD: 2 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 65.2 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.652

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.923 MDCK Permeability: 0.00002460
Pgp-inhibitor: 0.996 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.057
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.034 Plasma Protein Binding (PPB): 97.01%
Volume Distribution (VD): 0.65 Fu: 1.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.582 CYP1A2-substrate: 0.822
CYP2C19-inhibitor: 0.762 CYP2C19-substrate: 0.113
CYP2C9-inhibitor: 0.825 CYP2C9-substrate: 0.924
CYP2D6-inhibitor: 0.822 CYP2D6-substrate: 0.861
CYP3A4-inhibitor: 0.863 CYP3A4-substrate: 0.514

ADMET: Excretion

Clearance (CL): 3.153 Half-life (T1/2): 0.588

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.404
Drug-inuced Liver Injury (DILI): 0.774 AMES Toxicity: 0.085
Rat Oral Acute Toxicity: 0.424 Maximum Recommended Daily Dose: 0.632
Skin Sensitization: 0.082 Carcinogencity: 0.611
Eye Corrosion: 0.003 Eye Irritation: 0.039
Respiratory Toxicity: 0.884
*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
ENC004932 1.000 D0U7GK 0.326
ENC004928 0.762 D0Q5NX 0.313
ENC002714 0.682 D05MQK 0.287
ENC004441 0.667 D0A3ZU 0.280
ENC004440 0.667 D08VRO 0.279
ENC002715 0.659 D01PZD 0.278
ENC001957 0.655 D0U7GP 0.276
ENC005569 0.655 D01JGV 0.276
ENC000981 0.640 D06GKN 0.271
ENC004933 0.640 D0H4JM 0.265
*Note: the compound similarity was calculated by RDKIT.