Natural Product: ENC005667

NPs Basic Information

Download MOL File
Name
Fusariumester E
Molecular Formula C36H58O10
IUPAC Name*
12-(14-carboxy-3-hydroxy-2,9,11,13-tetramethyltetradeca-11,13-dienoyl)oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioicacid
SMILES
CC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(C)C(=O)OC(CCCCC(C)CC(C)=CC(C)=CC(=O)O)C(CO)C(=O)O
InChI
InChI=1S/C36H58O10/c1-23(16-25(3)18-27(5)20-33(39)40)12-8-10-14-31(38)29(7)36(45)46-32(30(22-37)35(43)44)15-11-9-13-24(2)17-26(4)19-28(6)21-34(41)42/h18-21,23-24,29-32,37-38H,8-17,22H2,1-7H3,(H,39,40)(H,41,42)(H,43,44)/b25-18+,26-19+,27-20+,28-21+/t23-,24-,29+,30+,31-,32+/m1/s1
InChIKey
KFLYBUSVCVBVOX-XZPBCXBBSA-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: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: 3-(3-hydroxyalkanoyloxy)a

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: 650.85 ALogp: 6.7
HBD: 5 HBA: 7
Rotatable Bonds: 24 Lipinski's rule of five: Rejected
Polar Surface Area: 178.7 Aromatic Rings: 0
Heavy Atoms: 46 QED Weighted: 0.033

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.879 MDCK Permeability: 0.00000797
Pgp-inhibitor: 0 Pgp-substrate: 0.913
Human Intestinal Absorption (HIA): 0.983 20% Bioavailability (F20%): 0.069
30% Bioavailability (F30%): 0.318

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.025 Plasma Protein Binding (PPB): 92.81%
Volume Distribution (VD): 0.417 Fu: 2.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.067
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.107 CYP2C9-substrate: 0.987
CYP2D6-inhibitor: 0.063 CYP2D6-substrate: 0.118
CYP3A4-inhibitor: 0.025 CYP3A4-substrate: 0.029

ADMET: Excretion

Clearance (CL): 0.858 Half-life (T1/2): 0.938

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.934
Drug-inuced Liver Injury (DILI): 0.616 AMES Toxicity: 0.001
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.302
Skin Sensitization: 0.974 Carcinogencity: 0.094
Eye Corrosion: 0.006 Eye Irritation: 0.018
Respiratory Toxicity: 0.025
*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
ENC005668 0.891 D0D9NY 0.233
ENC005666 0.848 D0TP2W 0.230
ENC005665 0.803 D00FSV 0.224
ENC005669 0.485 D03JSJ 0.218
ENC005670 0.468 D0C3LP 0.209
ENC006085 0.362 D0X4FM 0.209
ENC001858 0.314 D0RQ2W 0.204
ENC001818 0.290 D0ZI4H 0.204
ENC001412 0.290 D0N3NO 0.202
ENC005267 0.273 D09XWD 0.199
*Note: the compound similarity was calculated by RDKIT.