Natural Product: ENC005666

NPs Basic Information

Download MOL File
Name
Fusariumester D
Molecular Formula C36H58O10
IUPAC Name*
14-(14-carboxy-3-hydroxy-2,8,10,12-tetramethyltetradeca-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(C)C(=O)OCC(C(=O)O)C(O)CCCCC(C)CC(C)=CC(C)=CC(=O)O
InChI
InChI=1S/C36H58O10/c1-23(16-25(3)18-27(5)20-33(39)40)12-8-10-14-31(37)29(7)36(45)46-22-30(35(43)44)32(38)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
NHGMOYQLUWRLJI-SPEWQSESSA-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: -5.871 MDCK Permeability: 0.00000629
Pgp-inhibitor: 0 Pgp-substrate: 0.977
Human Intestinal Absorption (HIA): 0.985 20% Bioavailability (F20%): 0.439
30% Bioavailability (F30%): 0.781

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.024 Plasma Protein Binding (PPB): 92.99%
Volume Distribution (VD): 0.414 Fu: 2.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.033 CYP1A2-substrate: 0.091
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.169 CYP2C9-substrate: 0.988
CYP2D6-inhibitor: 0.062 CYP2D6-substrate: 0.115
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.014

ADMET: Excretion

Clearance (CL): 1.159 Half-life (T1/2): 0.937

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.89
Drug-inuced Liver Injury (DILI): 0.495 AMES Toxicity: 0.001
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.352
Skin Sensitization: 0.971 Carcinogencity: 0.165
Eye Corrosion: 0.006 Eye Irritation: 0.018
Respiratory Toxicity: 0.094
*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
ENC005665 0.885 D0D9NY 0.233
ENC005667 0.848 D0X4FM 0.231
ENC005668 0.781 D0TP2W 0.230
ENC005669 0.544 D03JSJ 0.225
ENC005670 0.468 D00FSV 0.224
ENC006085 0.352 D0C3LP 0.209
ENC001858 0.305 D0RQ2W 0.204
ENC001412 0.299 D0ZI4H 0.204
ENC001818 0.299 D0N3NO 0.202
ENC005267 0.273 D09XWD 0.199
*Note: the compound similarity was calculated by RDKIT.