Natural Product: ENC003950

NPs Basic Information

Download MOL File
Name
Fusaripeptide A
Molecular Formula C47H77N7O10
IUPAC Name*
3-[(3R,6R,9R,12R,15R,18R,22S)-3-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-[(2S)-tridecan-2-yl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
SMILES
CCCCCCCCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O1)[C@@H](C)CC)CC2=CC=C(C=C2)C)CCC(=O)N)C)C)[C@H](C)O
InChI
InChI=1S/C47H77N7O10/c1-9-11-12-13-14-15-16-17-18-19-30(5)37-27-39(57)53-41(33(8)55)46(62)50-31(6)42(58)49-32(7)43(59)51-35(24-25-38(48)56)44(60)52-36(26-34-22-20-28(3)21-23-34)45(61)54-40(29(4)10-2)47(63)64-37/h20-23,29-33,35-37,40-41,55H,9-19,24-27H2,1-8H3,(H2,48,56)(H,49,58)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,61)/t29-,30-,31+,32+,33-,35+,36+,37-,40+,41+/m0/s1
InChIKey
LQJQZJOGDGMAIX-AIWCGGGXSA-N
Synonyms
Fusaripeptide A
CAS NA
PubChem CID 139591362
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Peptidomimetics
        • Subclass: Depsipeptides
          • Direct Parent: Cyclic depsipeptides

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: 900.2 ALogp: 7.0
HBD: 8 HBA: 10
Rotatable Bonds: 19 Lipinski's rule of five: Rejected
Polar Surface Area: 264.0 Aromatic Rings: 2
Heavy Atoms: 64 QED Weighted: 0.073

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.719 MDCK Permeability: 0.00004060
Pgp-inhibitor: 0.988 Pgp-substrate: 0.999
Human Intestinal Absorption (HIA): 0.382 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.009 Plasma Protein Binding (PPB): 94.22%
Volume Distribution (VD): 0.514 Fu: 4.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.014
CYP2C19-inhibitor: 0.098 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.35 CYP2C9-substrate: 0.009
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.043
CYP3A4-inhibitor: 0.744 CYP3A4-substrate: 0.071

ADMET: Excretion

Clearance (CL): 2.669 Half-life (T1/2): 0.191

ADMET: Toxicity

hERG Blockers: 0.042 Human Hepatotoxicity (H-HT): 0.963
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.4
Skin Sensitization: 0.054 Carcinogencity: 0.008
Eye Corrosion: 0.003 Eye Irritation: 0.003
Respiratory Toxicity: 0.006
*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
ENC005275 0.859 D0D8XY 0.390
ENC005272 0.856 D0M3FJ 0.388
ENC005271 0.834 D02SBQ 0.387
ENC005273 0.825 D08FJL 0.362
ENC005274 0.797 D09OOV 0.361
ENC005276 0.766 D00ZCN 0.347
ENC003684 0.588 D0M1IO 0.338
ENC003716 0.555 D05HPI 0.338
ENC002057 0.504 D0K7NQ 0.334
ENC002514 0.502 D0J7XL 0.333
*Note: the compound similarity was calculated by RDKIT.