NPs Basic Information

Name
Fusaricate K
Molecular Formula C14H21NO3
IUPAC Name*
[(2S,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate
SMILES
CCCCC1=CN=C(C=C1)C(=O)O[C@@H](C)[C@@H](C)O
InChI
InChI=1S/C14H21NO3/c1-4-5-6-12-7-8-13(15-9-12)14(17)18-11(3)10(2)16/h7-11,16H,4-6H2,1-3H3/t10-,11+/m1/s1
InChIKey
SUNALTYKQWMYGQ-MNOVXSKESA-N
Synonyms
Fusaricate K
CAS NA
PubChem CID 146682366
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyridines and derivatives
        • Subclass: Pyridinecarboxylic acids
          • Direct Parent: 5-alkyl-2-carboxypyrimidi

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: 251.32 ALogp: 3.1
HBD: 1 HBA: 4
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 59.4 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.789

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.41 MDCK Permeability: 0.00002630
Pgp-inhibitor: 0.008 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.112
30% Bioavailability (F30%): 0.889

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.513 Plasma Protein Binding (PPB): 87.73%
Volume Distribution (VD): 2.094 Fu: 6.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.785 CYP1A2-substrate: 0.829
CYP2C19-inhibitor: 0.626 CYP2C19-substrate: 0.455
CYP2C9-inhibitor: 0.428 CYP2C9-substrate: 0.923
CYP2D6-inhibitor: 0.624 CYP2D6-substrate: 0.438
CYP3A4-inhibitor: 0.193 CYP3A4-substrate: 0.2

ADMET: Excretion

Clearance (CL): 6.955 Half-life (T1/2): 0.458

ADMET: Toxicity

hERG Blockers: 0.082 Human Hepatotoxicity (H-HT): 0.061
Drug-inuced Liver Injury (DILI): 0.806 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.204 Maximum Recommended Daily Dose: 0.04
Skin Sensitization: 0.068 Carcinogencity: 0.049
Eye Corrosion: 0.006 Eye Irritation: 0.381
Respiratory Toxicity: 0.089
*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
ENC004033 1.000 D03XTC 0.321
ENC004034 1.000 D01UXC 0.312
ENC000096 0.604 D0R1QE 0.309
ENC002111 0.475 D02HXS 0.306
ENC004143 0.443 D0I2MK 0.291
ENC006094 0.338 D0HD9K 0.281
ENC005813 0.321 D03LGG 0.279
ENC000586 0.316 D0U5CE 0.279
ENC000074 0.312 D0KD1U 0.278
ENC004665 0.309 D08HQK 0.275
*Note: the compound similarity was calculated by RDKIT.