Natural Product: ENC003254

NPs Basic Information

Download MOL File
Name
Cyclo(Ile-Leu-Leu-Leu-Leu-)
Molecular Formula C30H55N5O5
IUPAC Name*
(3S,6S,9S,12S,15S)-3-[(2S)-butan-2-yl]-6,9,12,15-tetrakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(C)C)CC(C)C)CC(C)C
InChI
InChI=1S/C30H55N5O5/c1-11-20(10)25-30(40)34-23(14-18(6)7)28(38)32-21(12-16(2)3)26(36)31-22(13-17(4)5)27(37)33-24(15-19(8)9)29(39)35-25/h16-25H,11-15H2,1-10H3,(H,31,36)(H,32,38)(H,33,37)(H,34,40)(H,35,39)/t20-,21-,22-,23-,24-,25-/m0/s1
InChIKey
MEJHOHNWGFEFFZ-OOPVGHQCSA-N
Synonyms
Cyclo(Ile-Leu-Leu-Leu-Leu-); Cyclo-(L-Ile-L-Leu-L-Leu-L-Leu-L-Leu)
CAS NA
PubChem CID 102342363
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: 565.8 ALogp: 5.3
HBD: 5 HBA: 5
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 146.0 Aromatic Rings: 1
Heavy Atoms: 40 QED Weighted: 0.275

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.135 MDCK Permeability: 0.00007150
Pgp-inhibitor: 0.996 Pgp-substrate: 0.664
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.993
30% Bioavailability (F30%): 0.632

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.034 Plasma Protein Binding (PPB): 84.32%
Volume Distribution (VD): 0.553 Fu: 2.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.03
CYP2C19-inhibitor: 0.295 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.415 CYP2C9-substrate: 0.078
CYP2D6-inhibitor: 0.05 CYP2D6-substrate: 0.089
CYP3A4-inhibitor: 0.8 CYP3A4-substrate: 0.15

ADMET: Excretion

Clearance (CL): 4.302 Half-life (T1/2): 0.335

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.834
Drug-inuced Liver Injury (DILI): 0.051 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.692 Maximum Recommended Daily Dose: 0.142
Skin Sensitization: 0.048 Carcinogencity: 0.092
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.038
*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
ENC004731 0.622 D0K7NQ 0.364
ENC005469 0.519 D0J7XL 0.346
ENC003175 0.519 D02SBQ 0.318
ENC002910 0.500 D0O3YF 0.317
ENC001983 0.485 D0L9HX 0.313
ENC002373 0.441 D0M3FJ 0.309
ENC002515 0.402 D09OOV 0.286
ENC000990 0.400 D08FJL 0.281
ENC002212 0.400 D0Q3BV 0.278
ENC002514 0.388 D0D8XY 0.271
*Note: the compound similarity was calculated by RDKIT.