Natural Product: ENC004542

NPs Basic Information

Download MOL File
Name
Ueckerchalasin E
Molecular Formula C30H39NO5
IUPAC Name*
(16-benzyl-5,6-dihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl)acetate
SMILES
CC(=O)OC1C=CC(C)(O)C(O)C(C)CC=CC2C=C(C)C(C)C3C(Cc4ccccc4)NC(=O)C213
InChI
InChI=1S/C30H39NO5/c1-18-10-9-13-23-16-19(2)20(3)26-24(17-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)27(18)33/h6-9,11-16,18,20,23-27,33,35H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24-,25+,26-,27+,29-,30+/m0/s1
InChIKey
WNRLWCXSKKYWAW-CILUEWGHSA-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: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cytochalasans

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: 493.64 ALogp: 3.7
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 95.9 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.428

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.842 MDCK Permeability: 0.00003330
Pgp-inhibitor: 0.694 Pgp-substrate: 0.101
Human Intestinal Absorption (HIA): 0.125 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.951 Plasma Protein Binding (PPB): 94.63%
Volume Distribution (VD): 1.686 Fu: 5.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.024 CYP1A2-substrate: 0.118
CYP2C19-inhibitor: 0.142 CYP2C19-substrate: 0.633
CYP2C9-inhibitor: 0.176 CYP2C9-substrate: 0.118
CYP2D6-inhibitor: 0.098 CYP2D6-substrate: 0.155
CYP3A4-inhibitor: 0.904 CYP3A4-substrate: 0.558

ADMET: Excretion

Clearance (CL): 4.901 Half-life (T1/2): 0.047

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.034
Drug-inuced Liver Injury (DILI): 0.297 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.516 Maximum Recommended Daily Dose: 0.292
Skin Sensitization: 0.015 Carcinogencity: 0.028
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.938
*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
ENC001922 0.815 D06CWH 0.269
ENC004444 0.800 D0E9KA 0.266
ENC005441 0.798 D01TSI 0.261
ENC005440 0.737 D0V3ZA 0.254
ENC005439 0.735 D0SP3D 0.254
ENC005442 0.703 D0TB8C 0.248
ENC004468 0.664 D0D7KC 0.248
ENC004026 0.653 D09NNH 0.247
ENC004541 0.650 D0W7RJ 0.246
ENC002261 0.639 D0R1BD 0.246
*Note: the compound similarity was calculated by RDKIT.