NPs Basic Information

Name
N-(4'-hydroxyprenyl)-cyclo(alanyltryptophyl)
Molecular Formula C19H23N3O3
IUPAC Name*
(3S,6S)-3-[[1-[(E)-4-hydroxy-3-methylbut-2-enyl]indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CN(C3=CC=CC=C32)C/C=C(\C)/CO
InChI
InChI=1S/C19H23N3O3/c1-12(11-23)7-8-22-10-14(15-5-3-4-6-17(15)22)9-16-19(25)20-13(2)18(24)21-16/h3-7,10,13,16,23H,8-9,11H2,1-2H3,(H,20,25)(H,21,24)/b12-7+/t13-,16-/m0/s1
InChIKey
LMTOFPFSRGQYTF-TWSPDMLNSA-N
Synonyms
N-(4'-hydroxyprenyl)-cyclo(alanyltryptophyl)
CAS NA
PubChem CID 139590419
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: 341.4 ALogp: 1.5
HBD: 3 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 83.4 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.722

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.061 MDCK Permeability: 0.00000451
Pgp-inhibitor: 0.001 Pgp-substrate: 0.055
Human Intestinal Absorption (HIA): 0.096 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.59 Plasma Protein Binding (PPB): 65.08%
Volume Distribution (VD): 0.737 Fu: 44.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.076 CYP1A2-substrate: 0.079
CYP2C19-inhibitor: 0.217 CYP2C19-substrate: 0.073
CYP2C9-inhibitor: 0.232 CYP2C9-substrate: 0.312
CYP2D6-inhibitor: 0.034 CYP2D6-substrate: 0.294
CYP3A4-inhibitor: 0.287 CYP3A4-substrate: 0.16

ADMET: Excretion

Clearance (CL): 4.466 Half-life (T1/2): 0.742

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.552
Drug-inuced Liver Injury (DILI): 0.367 AMES Toxicity: 0.622
Rat Oral Acute Toxicity: 0.362 Maximum Recommended Daily Dose: 0.323
Skin Sensitization: 0.108 Carcinogencity: 0.213
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.216
*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
ENC003218 0.565 D05EPM 0.273
ENC001987 0.505 D0K7WK 0.267
ENC002631 0.462 D0RA9E 0.260
ENC004711 0.449 D06GKN 0.255
ENC002069 0.419 D07RGW 0.253
ENC001909 0.398 D08UMH 0.253
ENC002255 0.395 D03GET 0.247
ENC003866 0.387 D0Y7RW 0.245
ENC003867 0.387 D05EJG 0.244
ENC005470 0.381 D06ZPS 0.243
*Note: the compound similarity was calculated by RDKIT.