Natural Product: ENC003433

NPs Basic Information

Download MOL File
Name
Periconiasin E
Molecular Formula C22H33NO3
IUPAC Name*
(1S,2S,4S,6R,9R,12S,13R,14S)-2,4-dihydroxy-7,11,12-trimethyl-14-(2-methylpropyl)-15-azatetracyclo[7.7.0.01,13.02,6]hexadeca-7,10-dien-16-one
SMILES
C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@H](C=C1C)C=C([C@@H]4[C@]3(C[C@H](C4)O)O)C)CC(C)C
InChI
InChI=1S/C22H33NO3/c1-11(2)6-18-19-14(5)12(3)7-15-8-13(4)17-9-16(24)10-21(17,26)22(15,19)20(25)23-18/h7-8,11,14-19,24,26H,6,9-10H2,1-5H3,(H,23,25)/t14-,15-,16+,17-,18+,19+,21+,22-/m1/s1
InChIKey
YRFACIIPVMVLPW-WAEZUTTDSA-N
Synonyms
Periconiasin E; J3.567.281H
CAS NA
PubChem CID 132577308
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Isoindolones

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: 359.5 ALogp: 1.9
HBD: 3 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 69.6 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.66

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.283 MDCK Permeability: 0.00001860
Pgp-inhibitor: 0.039 Pgp-substrate: 0.999
Human Intestinal Absorption (HIA): 0.078 20% Bioavailability (F20%): 0.36
30% Bioavailability (F30%): 0.58

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.755 Plasma Protein Binding (PPB): 75.01%
Volume Distribution (VD): 1.557 Fu: 11.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.068 CYP1A2-substrate: 0.321
CYP2C19-inhibitor: 0.238 CYP2C19-substrate: 0.72
CYP2C9-inhibitor: 0.161 CYP2C9-substrate: 0.035
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.068
CYP3A4-inhibitor: 0.797 CYP3A4-substrate: 0.336

ADMET: Excretion

Clearance (CL): 13.379 Half-life (T1/2): 0.162

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.48
Drug-inuced Liver Injury (DILI): 0.075 AMES Toxicity: 0.134
Rat Oral Acute Toxicity: 0.916 Maximum Recommended Daily Dose: 0.887
Skin Sensitization: 0.233 Carcinogencity: 0.117
Eye Corrosion: 0.005 Eye Irritation: 0.019
Respiratory Toxicity: 0.977
*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
ENC003806 0.707 D0E9KA 0.267
ENC003434 0.549 D0F1EX 0.239
ENC004242 0.510 D03IKT 0.239
ENC005825 0.500 D0D2TN 0.233
ENC002049 0.495 D08PIQ 0.233
ENC005136 0.495 D0W2EK 0.224
ENC004462 0.480 D0C8HR 0.221
ENC001855 0.480 D04SFH 0.221
ENC002636 0.480 D06WTZ 0.220
ENC003740 0.471 D00GOS 0.218
*Note: the compound similarity was calculated by RDKIT.