Natural Product: ENC004470

NPs Basic Information

Download MOL File
Name
(7E,11E)-5-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,6,21-trione
Molecular Formula C32H38N2O5
IUPAC Name*
(7E,11E)-5-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,6,21-trione
SMILES
CC\1C/C=C/C2C3C(O3)(C(C4C2(C(=O)CCC(C(=O)/C(=C1)/C)O)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C
InChI
InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33,35H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7+,18-14+
InChIKey
KTFGDHPTDQFFRL-BXDKFJHGSA-N
Synonyms
Chaetoglobosin F; DTXSID401316543; 55945-75-0
CAS 55945-75-0
PubChem CID 165359456
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: Chaetoglobosins
          • Direct Parent: Chaetoglobosins

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: 530.7 ALogp: 4.0
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 112.0 Aromatic Rings: 6
Heavy Atoms: 39 QED Weighted: 0.297

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.819 MDCK Permeability: 0.00002360
Pgp-inhibitor: 0.995 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.035

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.27 Plasma Protein Binding (PPB): 98.31%
Volume Distribution (VD): 0.463 Fu: 1.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.774
CYP2C19-inhibitor: 0.823 CYP2C19-substrate: 0.712
CYP2C9-inhibitor: 0.635 CYP2C9-substrate: 0.848
CYP2D6-inhibitor: 0.41 CYP2D6-substrate: 0.834
CYP3A4-inhibitor: 0.953 CYP3A4-substrate: 0.682

ADMET: Excretion

Clearance (CL): 8.061 Half-life (T1/2): 0.139

ADMET: Toxicity

hERG Blockers: 0.058 Human Hepatotoxicity (H-HT): 0.316
Drug-inuced Liver Injury (DILI): 0.218 AMES Toxicity: 0.061
Rat Oral Acute Toxicity: 0.983 Maximum Recommended Daily Dose: 0.899
Skin Sensitization: 0.098 Carcinogencity: 0.244
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.959
*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
ENC003586 0.832 D01TSI 0.275
ENC004465 0.817 D0V3ZA 0.275
ENC004447 0.779 D09NNH 0.267
ENC004473 0.744 D0SP3D 0.267
ENC002443 0.722 D02DMQ 0.264
ENC002166 0.717 D0W7WC 0.247
ENC002646 0.708 D09ZIO 0.241
ENC002442 0.656 D06CWH 0.238
ENC002682 0.644 D05EJG 0.238
ENC002681 0.644 D00YLW 0.234
*Note: the compound similarity was calculated by RDKIT.