NPs Basic Information

Name
R-Pyrisulfoxin C
Molecular Formula C13H14N2O3S
IUPAC Name*
(4-methoxy-3-methylsulfinyl-6-pyridin-2-ylpyridin-2-yl)methanol
SMILES
COc1cc(-c2ccccn2)nc(CO)c1S(C)=O
InChI
InChI=1S/C13H14N2O3S/c1-18-12-7-10(9-5-3-4-6-14-9)15-11(8-16)13(12)19(2)17/h3-7,16H,8H2,1-2H3/t19-/m1/s1
InChIKey
CELASDOVWIYNDL-LJQANCHMSA-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: Pyridines and derivatives
        • Subclass: Bipyridines and oligopyri
          • Direct Parent: Bipyridines and oligopyri

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: 278.33 ALogp: 1.4
HBD: 1 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 72.3 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.924

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.737 MDCK Permeability: 0.00002780
Pgp-inhibitor: 0 Pgp-substrate: 0.914
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.435 Plasma Protein Binding (PPB): 72.19%
Volume Distribution (VD): 0.771 Fu: 20.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.648 CYP1A2-substrate: 0.718
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.819
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.771
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.495
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.533

ADMET: Excretion

Clearance (CL): 5.774 Half-life (T1/2): 0.861

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.466
Drug-inuced Liver Injury (DILI): 0.938 AMES Toxicity: 0.8
Rat Oral Acute Toxicity: 0.333 Maximum Recommended Daily Dose: 0.572
Skin Sensitization: 0.142 Carcinogencity: 0.968
Eye Corrosion: 0.004 Eye Irritation: 0.065
Respiratory Toxicity: 0.959
*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
ENC001994 0.710 D0L5KU 0.304
ENC001978 0.705 D0KL4J 0.302
ENC003523 0.703 D0E3FD 0.301
ENC004908 0.474 D0T6XX 0.299
ENC001367 0.304 D06YYD 0.281
ENC004659 0.301 D0C6DT 0.263
ENC002427 0.286 D01XNB 0.263
ENC000033 0.279 D0T1LK 0.259
ENC004401 0.276 D06CTE 0.253
ENC004703 0.273 D0E6OC 0.250
*Note: the compound similarity was calculated by RDKIT.