Natural Product: ENC002999

NPs Basic Information

Download MOL File
Name
Azaspirofuran A, FD 838
Molecular Formula C22H21NO7
IUPAC Name*
8-benzoyl-2-(5-ethylfuran-2-yl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILES
CCC1=CC=C(O1)C2=C(C(=O)C3(O2)C(C(NC3=O)(C(=O)C4=CC=CC=C4)OC)O)C
InChI
InChI=1S/C22H21NO7/c1-4-14-10-11-15(29-14)16-12(2)17(24)21(30-16)19(26)22(28-3,23-20(21)27)18(25)13-8-6-5-7-9-13/h5-11,19,26H,4H2,1-3H3,(H,23,27)
InChIKey
PXIIDWGMSCTXAQ-UHFFFAOYSA-N
Synonyms
Azaspirofuran A, FD 838; 110341-78-1; FD-838; 8-benzoyl-2-(5-ethylfuran-2-yl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione; BS-1196
CAS NA
PubChem CID 74966301
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

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: 411.4 ALogp: 2.3
HBD: 2 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 115.0 Aromatic Rings: 4
Heavy Atoms: 30 QED Weighted: 0.572

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.734 MDCK Permeability: 0.00001680
Pgp-inhibitor: 0.972 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.395

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.559 Plasma Protein Binding (PPB): 93.31%
Volume Distribution (VD): 2.361 Fu: 4.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.489 CYP1A2-substrate: 0.771
CYP2C19-inhibitor: 0.728 CYP2C19-substrate: 0.822
CYP2C9-inhibitor: 0.568 CYP2C9-substrate: 0.047
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.088
CYP3A4-inhibitor: 0.285 CYP3A4-substrate: 0.866

ADMET: Excretion

Clearance (CL): 3.255 Half-life (T1/2): 0.089

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.265
Drug-inuced Liver Injury (DILI): 0.975 AMES Toxicity: 0.144
Rat Oral Acute Toxicity: 0.836 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.124 Carcinogencity: 0.174
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.023
*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
ENC003736 0.811 D0J1MI 0.292
ENC002116 0.612 D0E3OF 0.287
ENC003765 0.590 D08UMH 0.282
ENC003742 0.590 D0S7VO 0.279
ENC002724 0.590 D05UWI 0.279
ENC004348 0.310 D0QV5T 0.277
ENC002968 0.303 D08CCE 0.277
ENC003342 0.302 D0H5MB 0.276
ENC004520 0.301 D0Y7RW 0.275
ENC004521 0.301 D0P3JU 0.272
*Note: the compound similarity was calculated by RDKIT.