Natural Product: ENC005665

NPs Basic Information

Download MOL File
Name
Fusariumester C
Molecular Formula C36H58O11
IUPAC Name*
14-[14-carboxy-3,12-dihydroxy-2-(hydroxymethyl)-8,10-dimethyltetradeca-10,12-dienoyl]oxy-13-hydroxy-3,5,7-trimethylpentadeca-2,4-dienedioicacid
SMILES
CC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(COC(=O)C(CO)C(O)CCCCC(C)CC(C)=CC(C)=CC(=O)O)C(=O)O
InChI
InChI=1S/C36H58O11/c1-23(15-25(3)17-27(5)19-33(40)41)11-7-9-13-31(38)29(21-37)36(46)47-22-30(35(44)45)32(39)14-10-8-12-24(2)16-26(4)18-28(6)20-34(42)43/h17-20,23-24,29-32,37-39H,7-16,21-22H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/b25-17+,26-18+,27-19+,28-20+/t23-,24-,29+,30+,31-,32-/m1/s1
InChIKey
FUQPNMATXFLBKB-JPXDQTBVSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Tetracarboxylic acids and
          • Direct Parent: Tetracarboxylic acids and

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: 666.85 ALogp: 5.7
HBD: 6 HBA: 8
Rotatable Bonds: 25 Lipinski's rule of five: Rejected
Polar Surface Area: 198.9 Aromatic Rings: 0
Heavy Atoms: 47 QED Weighted: 0.03

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.965 MDCK Permeability: 0.00000829
Pgp-inhibitor: 0 Pgp-substrate: 0.955
Human Intestinal Absorption (HIA): 0.991 20% Bioavailability (F20%): 0.085
30% Bioavailability (F30%): 0.83

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.029 Plasma Protein Binding (PPB): 91.52%
Volume Distribution (VD): 0.428 Fu: 3.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.027 CYP1A2-substrate: 0.06
CYP2C19-inhibitor: 0.017 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.046 CYP2C9-substrate: 0.977
CYP2D6-inhibitor: 0.051 CYP2D6-substrate: 0.114
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.012

ADMET: Excretion

Clearance (CL): 1.168 Half-life (T1/2): 0.946

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.802
Drug-inuced Liver Injury (DILI): 0.563 AMES Toxicity: 0.001
Rat Oral Acute Toxicity: 0.007 Maximum Recommended Daily Dose: 0.479
Skin Sensitization: 0.969 Carcinogencity: 0.159
Eye Corrosion: 0.003 Eye Irritation: 0.016
Respiratory Toxicity: 0.043
*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
ENC005666 0.885 D0D9NY 0.229
ENC005667 0.803 D0TP2W 0.227
ENC005668 0.752 D0X4FM 0.227
ENC005669 0.531 D0RQ2W 0.223
ENC005670 0.434 D03JSJ 0.221
ENC006085 0.354 D00FSV 0.213
ENC001858 0.308 D0C3LP 0.211
ENC001818 0.284 D01OIL 0.203
ENC001412 0.284 D0ZI4H 0.200
ENC005267 0.276 D0AT8C 0.200
*Note: the compound similarity was calculated by RDKIT.