Natural Product: ENC003015

NPs Basic Information

Download MOL File
Name
Fusaristatin A
Molecular Formula C36H58N4O7
IUPAC Name*
3-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(5E,7E)-3,7,11-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]propanamide
SMILES
CCCCCCC(C)CC/C=C(\C)/C=C/C(=O)C(C)CCC1C(C(=O)NC(=C)C(=O)NCC(C(=O)NC(C(=O)O1)CCC(=O)N)C)C
InChI
InChI=1S/C36H58N4O7/c1-8-9-10-11-13-23(2)14-12-15-24(3)16-19-30(41)25(4)17-20-31-27(6)34(44)39-28(7)35(45)38-22-26(5)33(43)40-29(36(46)47-31)18-21-32(37)42/h15-16,19,23,25-27,29,31H,7-14,17-18,20-22H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)/b19-16+,24-15+
InChIKey
MNMRSBPSTNMOQK-MAUBWLBLSA-N
Synonyms
Fusaristatin A; CHEMBL3086839
CAS NA
PubChem CID 76327984
ChEMBL ID CHEMBL3086839
*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: 658.9 ALogp: 6.3
HBD: 4 HBA: 7
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 174.0 Aromatic Rings: 1
Heavy Atoms: 47 QED Weighted: 0.073

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.019 MDCK Permeability: 0.00003970
Pgp-inhibitor: 0.999 Pgp-substrate: 0.779
Human Intestinal Absorption (HIA): 0.09 20% Bioavailability (F20%): 0.967
30% Bioavailability (F30%): 0.955

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.541 Plasma Protein Binding (PPB): 97.82%
Volume Distribution (VD): 0.57 Fu: 2.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.062
CYP2C19-inhibitor: 0.098 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.193 CYP2C9-substrate: 0.205
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.277
CYP3A4-inhibitor: 0.93 CYP3A4-substrate: 0.245

ADMET: Excretion

Clearance (CL): 3.715 Half-life (T1/2): 0.606

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.581
Drug-inuced Liver Injury (DILI): 0.053 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.898 Maximum Recommended Daily Dose: 0.948
Skin Sensitization: 0.439 Carcinogencity: 0.219
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.019
*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
ENC002378 0.890 D0T9TJ 0.250
ENC005276 0.357 D0H2YX 0.243
ENC002373 0.339 D0ZI4H 0.241
ENC005273 0.336 D0K7NQ 0.237
ENC005275 0.335 D0N3NO 0.233
ENC005271 0.333 D09OOV 0.227
ENC005272 0.327 D08FJL 0.227
ENC003950 0.326 D0I4DQ 0.225
ENC002057 0.321 D0M3FJ 0.222
ENC005274 0.319 D0Q8NJ 0.219
*Note: the compound similarity was calculated by RDKIT.