NPs Basic Information

Name
Fusaricate H
Molecular Formula C14H21NO3
IUPAC Name*
[(2R,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-GHMZBOCLSA-N
Synonyms
Fusaricate H
CAS NA
PubChem CID 146682367
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: -4.384 MDCK Permeability: 0.00002420
Pgp-inhibitor: 0.001 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.716

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.639 Plasma Protein Binding (PPB): 89.05%
Volume Distribution (VD): 3.015 Fu: 5.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.84 CYP1A2-substrate: 0.875
CYP2C19-inhibitor: 0.696 CYP2C19-substrate: 0.356
CYP2C9-inhibitor: 0.463 CYP2C9-substrate: 0.918
CYP2D6-inhibitor: 0.694 CYP2D6-substrate: 0.529
CYP3A4-inhibitor: 0.144 CYP3A4-substrate: 0.169

ADMET: Excretion

Clearance (CL): 4.529 Half-life (T1/2): 0.453

ADMET: Toxicity

hERG Blockers: 0.076 Human Hepatotoxicity (H-HT): 0.052
Drug-inuced Liver Injury (DILI): 0.781 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.087 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.061 Carcinogencity: 0.036
Eye Corrosion: 0.005 Eye Irritation: 0.427
Respiratory Toxicity: 0.059
*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.