Natural Product: ENC004263

NPs Basic Information

Download MOL File
Name
4-Epi-seco-shornephine a carboxylic acid
Molecular Formula C25H28N2O6
IUPAC Name*
(2R)-3-[(3R)-7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoic acid
SMILES
CC(C)(C=C)[C@@]1(C2=C(C(=CC=C2)O)NC1=O)C[C@H](C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)O
InChI
InChI=1S/C25H28N2O6/c1-4-24(2,3)25(16-11-8-12-18(28)20(16)27-23(25)33)14-17(22(31)32)26-21(30)19(29)13-15-9-6-5-7-10-15/h4-12,17,19,28-29H,1,13-14H2,2-3H3,(H,26,30)(H,27,33)(H,31,32)/t17-,19+,25-/m1/s1
InChIKey
TXVLBRMNUYNGCT-VDABOFBKSA-N
Synonyms
4-epi-seco-shornephine a carboxylic acid
CAS NA
PubChem CID 156580567
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: N-acyl-alpha amino acids

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: 452.5 ALogp: 2.9
HBD: 5 HBA: 6
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 136.0 Aromatic Rings: 3
Heavy Atoms: 33 QED Weighted: 0.293

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.848 MDCK Permeability: 0.00001530
Pgp-inhibitor: 0.001 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.214 20% Bioavailability (F20%): 0.847
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.036 Plasma Protein Binding (PPB): 96.86%
Volume Distribution (VD): 0.163 Fu: 3.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.086
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.194
CYP2C9-inhibitor: 0.263 CYP2C9-substrate: 0.971
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.179
CYP3A4-inhibitor: 0.121 CYP3A4-substrate: 0.418

ADMET: Excretion

Clearance (CL): 0.575 Half-life (T1/2): 0.86

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.182
Drug-inuced Liver Injury (DILI): 0.736 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.819 Maximum Recommended Daily Dose: 0.041
Skin Sensitization: 0.038 Carcinogencity: 0.034
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.049
*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
ENC004262 0.867 D0RA5Q 0.393
ENC001985 0.432 D0D7KC 0.351
ENC004235 0.417 D0A8XN 0.331
ENC001904 0.382 D0L0SW 0.326
ENC000717 0.365 D0SH3I 0.323
ENC003221 0.344 D0BV3J 0.322
ENC003246 0.344 D06PSS 0.316
ENC004494 0.333 D02NEH 0.313
ENC005251 0.333 D0W9WF 0.312
ENC004607 0.331 D0Y0JH 0.312
*Note: the compound similarity was calculated by RDKIT.