NPs Basic Information

Name
Bionectriamine A
Molecular Formula C13H15NO2
IUPAC Name*
2-hydroxy-1-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILES
O=C1C(O)C(c2ccccc2)C2CCCN12
InChI
InChI=1S/C13H15NO2/c15-12-11(9-5-2-1-3-6-9)10-7-4-8-14(10)13(12)16/h1-3,5-6,10-12,15H,4,7-8H2/t10-,11+,12+/m0/s1
InChIKey
OHEYMZFHFMWZMB-QJPTWQEYSA-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: Organoheterocyclic compou
      • Class: Pyrrolidines
        • Subclass: Phenylpyrrolidines
          • Direct Parent: Phenylpyrrolidines

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: 217.27 ALogp: 1.1
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.776

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.638 MDCK Permeability: 0.00003320
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.025 20% Bioavailability (F20%): 0.048
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.974 Plasma Protein Binding (PPB): 55.32%
Volume Distribution (VD): 0.986 Fu: 44.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.281
CYP2C19-inhibitor: 0.082 CYP2C19-substrate: 0.781
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.235
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.452
CYP3A4-inhibitor: 0.023 CYP3A4-substrate: 0.635

ADMET: Excretion

Clearance (CL): 4.297 Half-life (T1/2): 0.438

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.337
Drug-inuced Liver Injury (DILI): 0.213 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.467 Maximum Recommended Daily Dose: 0.329
Skin Sensitization: 0.075 Carcinogencity: 0.09
Eye Corrosion: 0.003 Eye Irritation: 0.022
Respiratory Toxicity: 0.058
*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
ENC005322 0.460 D06BYV 0.393
ENC001087 0.441 D0CF2Q 0.375
ENC005971 0.441 D0H0HJ 0.370
ENC000825 0.441 D0T6SU 0.365
ENC005484 0.441 D05EPM 0.354
ENC004862 0.431 D0D5GG 0.339
ENC003135 0.408 D0M2MC 0.333
ENC005847 0.370 D0R8PX 0.318
ENC002030 0.370 D05AFX 0.308
ENC000975 0.354 D0E9WL 0.302
*Note: the compound similarity was calculated by RDKIT.