Natural Product: ENC001266

NPs Basic Information

Download MOL File
Name
Alanine, N-[N-[N-(3-phenyl-N-propionyl-L-alanyl)-L-valyl]-L-leucyl]-, methyl ester, L-
Molecular Formula C27H42N4O6
IUPAC Name*
methyl 2-[[4-methyl-2-[[3-methyl-2-[[3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoate
SMILES
CCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)OC
InChI
InChI=1S/C27H42N4O6/c1-8-22(32)29-21(15-19-12-10-9-11-13-19)25(34)31-23(17(4)5)26(35)30-20(14-16(2)3)24(33)28-18(6)27(36)37-7/h9-13,16-18,20-21,23H,8,14-15H2,1-7H3,(H,28,33)(H,29,32)(H,30,35)(H,31,34)
InChIKey
BAIRFIBQXUHMRS-UHFFFAOYSA-N
Synonyms
Alanine, N-[N-[N-(3-phenyl-N-propionyl-L-alanyl)-L-valyl]-L-leucyl]-, methyl ester, L-; Methyl 11-benzyl-5-isobutyl-8-isopropyl-2-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oate #
CAS NA
PubChem CID 551812
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: Oligopeptides

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: 518.6 ALogp: 1.8
HBD: 4 HBA: 6
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 143.0 Aromatic Rings: 1
Heavy Atoms: 37 QED Weighted: 0.278

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.252 MDCK Permeability: 0.00005730
Pgp-inhibitor: 0.997 Pgp-substrate: 0.751
Human Intestinal Absorption (HIA): 0.057 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.059

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.118 Plasma Protein Binding (PPB): 50.78%
Volume Distribution (VD): 0.325 Fu: 25.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.047
CYP2C19-inhibitor: 0.168 CYP2C19-substrate: 0.091
CYP2C9-inhibitor: 0.244 CYP2C9-substrate: 0.055
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.097
CYP3A4-inhibitor: 0.813 CYP3A4-substrate: 0.308

ADMET: Excretion

Clearance (CL): 4.557 Half-life (T1/2): 0.735

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.845
Drug-inuced Liver Injury (DILI): 0.271 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.298 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.028 Carcinogencity: 0.008
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.011
*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
ENC001904 0.364 D00UVA 0.461
ENC003576 0.328 D0RA5Q 0.386
ENC002126 0.299 D0O5TQ 0.383
ENC000717 0.296 D0TP2W 0.365
ENC004262 0.289 D00VFE 0.360
ENC003076 0.278 D0SH3I 0.351
ENC000214 0.262 D0ZU9R 0.333
ENC002115 0.255 D08VRX 0.333
ENC000155 0.254 D0G6SE 0.326
ENC005690 0.254 D0X5SJ 0.313
*Note: the compound similarity was calculated by RDKIT.