Natural Product: ENC005668

NPs Basic Information

Download MOL File
Name
Fusariumester F
Molecular Formula C36H58O10
IUPAC Name*
12-(14-carboxy-13-hydroxy-3,5,7,12-tetramethyltetradeca-2,4-dienoyl)oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioicacid
SMILES
CC(=CC(=O)O)C=C(C)CC(C)CCCCC(OC(=O)C=C(C)C=C(C)CC(C)CCCCC(O)C(C)C(=O)O)C(CO)C(=O)O
InChI
InChI=1S/C36H58O10/c1-23(12-8-10-14-31(38)29(7)35(42)43)17-26(4)19-28(6)21-34(41)46-32(30(22-37)36(44)45)15-11-9-13-24(2)16-25(3)18-27(5)20-33(39)40/h18-21,23-24,29-32,37-38H,8-17,22H2,1-7H3,(H,39,40)(H,42,43)(H,44,45)/b25-18+,26-19+,27-20+,28-21+/t23-,24-,29+,30+,31-,32+/m1/s1
InChIKey
KBBBDYHDRJLMOT-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: 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: 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: -5.963 MDCK Permeability: 0.00002490
Pgp-inhibitor: 0.001 Pgp-substrate: 0.957
Human Intestinal Absorption (HIA): 0.986 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.876

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.133 Plasma Protein Binding (PPB): 94.03%
Volume Distribution (VD): 0.496 Fu: 1.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.049 CYP1A2-substrate: 0.087
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.092
CYP2C9-inhibitor: 0.525 CYP2C9-substrate: 0.985
CYP2D6-inhibitor: 0.195 CYP2D6-substrate: 0.115
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.014

ADMET: Excretion

Clearance (CL): 1.035 Half-life (T1/2): 0.947

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.811
Drug-inuced Liver Injury (DILI): 0.093 AMES Toxicity: 0
Rat Oral Acute Toxicity: 0.047 Maximum Recommended Daily Dose: 0.59
Skin Sensitization: 0.966 Carcinogencity: 0.031
Eye Corrosion: 0.004 Eye Irritation: 0.018
Respiratory Toxicity: 0.03
*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
ENC005667 0.891 D0D9NY 0.233
ENC005666 0.781 D0TP2W 0.230
ENC005665 0.752 D03JSJ 0.225
ENC005670 0.492 D00FSV 0.224
ENC005669 0.485 D0C3LP 0.209
ENC006085 0.362 D0RQ2W 0.204
ENC001858 0.314 D0ZI4H 0.204
ENC001818 0.290 D0N3NO 0.202
ENC001412 0.290 D0X4FM 0.201
ENC005267 0.273 D09XWD 0.199
*Note: the compound similarity was calculated by RDKIT.