NPs Basic Information

Name
neoechinulin A
Molecular Formula C19H21N3O2
IUPAC Name*
(3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
SMILES
C[C@H]1C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1
InChI
InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10-/t11-/m0/s1
InChIKey
MYRPIYZIAHOECW-SAIXKJTDSA-N
Synonyms
neoechinulin A; 51551-29-2; (3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione; neoechinulinA; CHEMBL400768; HY-N3204; BDBM50498194; ZINC14612871; CS-0023576; (3Z,6S)-3-[[2-(1,1-dimethylallyl)-1H-indol-3-yl]methylene]-6-methyl-piperazine-2,5-dione
CAS NA
PubChem CID 9996305
ChEMBL ID CHEMBL400768
*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: 323.4 ALogp: 3.3
HBD: 3 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 74.0 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.598

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.084 MDCK Permeability: 0.00001990
Pgp-inhibitor: 0.876 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.644
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.033 Plasma Protein Binding (PPB): 98.65%
Volume Distribution (VD): 0.273 Fu: 1.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.296 CYP1A2-substrate: 0.907
CYP2C19-inhibitor: 0.349 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.614 CYP2C9-substrate: 0.882
CYP2D6-inhibitor: 0.666 CYP2D6-substrate: 0.648
CYP3A4-inhibitor: 0.768 CYP3A4-substrate: 0.693

ADMET: Excretion

Clearance (CL): 2.996 Half-life (T1/2): 0.775

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.465
Drug-inuced Liver Injury (DILI): 0.976 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.907 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.103 Carcinogencity: 0.047
Eye Corrosion: 0.003 Eye Irritation: 0.032
Respiratory Toxicity: 0.984
*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
ENC002895 0.800 D01PZD 0.315
ENC004926 0.741 D0W7WC 0.274
ENC004927 0.723 D0U7GK 0.253
ENC002717 0.718 D05MQK 0.250
ENC002459 0.691 D01WLC 0.248
ENC006144 0.667 D03GET 0.244
ENC002630 0.667 D0Y7RW 0.242
ENC002925 0.655 D05EPM 0.241
ENC004932 0.655 D0H5MB 0.239
ENC002460 0.648 D0U7GP 0.237
*Note: the compound similarity was calculated by RDKIT.