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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.