NPs Basic Information

Name
Cyclo(Tyr-Val)
Molecular Formula C14H18N2O3
IUPAC Name*
3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILES
CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
InChI
InChI=1S/C14H18N2O3/c1-8(2)12-14(19)15-11(13(18)16-12)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7H2,1-2H3,(H,15,19)(H,16,18)
InChIKey
LMDVFSHGYANGRP-UHFFFAOYSA-N
Synonyms
Cyclo(Tyr-Val); 21754-25-6; 3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione; Cyclo(Val-Tyr); SCHEMBL21128764; DTXSID501347359; 3-[(4-hydroxyphenyl)methyl]-6-(propan-2-yl)piperazine-2,5-dione
CAS 21754-25-6
PubChem CID 44197922
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: 262.3 ALogp: 1.7
HBD: 3 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 78.4 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.759

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.89 MDCK Permeability: 0.00000618
Pgp-inhibitor: 0 Pgp-substrate: 0.023
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.726 Plasma Protein Binding (PPB): 49.10%
Volume Distribution (VD): 0.585 Fu: 42.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.03 CYP1A2-substrate: 0.081
CYP2C19-inhibitor: 0.155 CYP2C19-substrate: 0.107
CYP2C9-inhibitor: 0.132 CYP2C9-substrate: 0.845
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.295
CYP3A4-inhibitor: 0.167 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 6.838 Half-life (T1/2): 0.796

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.425
Drug-inuced Liver Injury (DILI): 0.135 AMES Toxicity: 0.109
Rat Oral Acute Toxicity: 0.307 Maximum Recommended Daily Dose: 0.063
Skin Sensitization: 0.056 Carcinogencity: 0.123
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.04
*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
ENC005246 1.000 D0S2BV 0.492
ENC002255 0.672 D0W1RY 0.383
ENC001022 0.621 D01CRB 0.338
ENC004711 0.542 D0B3QM 0.328
ENC002149 0.532 D0R1QE 0.296
ENC005206 0.514 D00LFB 0.291
ENC005408 0.514 D04XEG 0.284
ENC000867 0.514 D0U5QK 0.281
ENC005092 0.514 D0J7RK 0.281
ENC001909 0.500 D03UOT 0.276
*Note: the compound similarity was calculated by RDKIT.