Natural Product: ENC003992

NPs Basic Information

Download MOL File
Name
Bionectin E
Molecular Formula C24H22N4O3S2
IUPAC Name*
(1S,2S,3R,11R,14S)-14-ethyl-2-hydroxy-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
SMILES
CC[C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C6=CNC7=CC=CC=C76
InChI
InChI=1S/C24H22N4O3S2/c1-3-22-20(30)28-19-23(14-9-5-7-11-17(14)26-19,15-12-25-16-10-6-4-8-13(15)16)18(29)24(28,33-32-22)21(31)27(22)2/h4-12,18-19,25-26,29H,3H2,1-2H3/t18-,19+,22-,23+,24-/m0/s1
InChIKey
HURRRPHPMBYTBV-CGXVDHOPSA-N
Synonyms
Bionectin E
CAS NA
PubChem CID 145720712
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Pyrroloindoles
          • Direct Parent: Pyrroloindoles

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: 478.6 ALogp: 2.9
HBD: 3 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 139.0 Aromatic Rings: 8
Heavy Atoms: 33 QED Weighted: 0.485

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.352 MDCK Permeability: 0.00001160
Pgp-inhibitor: 0.057 Pgp-substrate: 0.063
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.758

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.339 Plasma Protein Binding (PPB): 87.61%
Volume Distribution (VD): 0.869 Fu: 6.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.073 CYP1A2-substrate: 0.403
CYP2C19-inhibitor: 0.968 CYP2C19-substrate: 0.926
CYP2C9-inhibitor: 0.971 CYP2C9-substrate: 0.805
CYP2D6-inhibitor: 0.763 CYP2D6-substrate: 0.124
CYP3A4-inhibitor: 0.957 CYP3A4-substrate: 0.969

ADMET: Excretion

Clearance (CL): 10.681 Half-life (T1/2): 0.066

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.184
Drug-inuced Liver Injury (DILI): 0.979 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.975 Maximum Recommended Daily Dose: 0.798
Skin Sensitization: 0.827 Carcinogencity: 0.791
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.344
*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
ENC002358 0.810 D0QV5T 0.294
ENC003530 0.619 D0V3ZA 0.292
ENC003382 0.520 D01TSI 0.292
ENC004849 0.503 D09NNH 0.283
ENC003176 0.442 D0E3OF 0.282
ENC003381 0.428 D07VHR 0.280
ENC003588 0.425 D0BV3J 0.278
ENC003490 0.415 D08FTG 0.277
ENC003455 0.413 D0SP3D 0.275
ENC002642 0.402 D02DMQ 0.274
*Note: the compound similarity was calculated by RDKIT.