Natural Product: ENC000890

NPs Basic Information

Download MOL File
Name
4-Hydroxyvalproic acid
Molecular Formula C8H16O3
IUPAC Name*
4-hydroxy-2-propylpentanoic acid
SMILES
CCCC(CC(C)O)C(=O)O
InChI
InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKey
OASKNPCLIHUTTL-UHFFFAOYSA-N
Synonyms
4-Hydroxyvalproic acid; 4-Hydroxy-2-propylpentanoic acid; 4-OH-Vpa; 60113-82-8; 2-Propyl-4-hydroxypentanoic acid; 2-n-Propyl-4-hydroxypentanoic acid; 4-Hydroxyvalproate; 4-Hydroxy-valproate; SCHEMBL2386631; CHEMBL3706504; CHEBI:80635; DTXSID20975544; LMFA01050496; Pentanoic acid, 4-hydroxy-2-propyl-; AKOS006276329; Q27149681
CAS 60113-82-8
PubChem CID 134467
ChEMBL ID CHEMBL3706504
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Hydroxy fatty acids

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: 160.21 ALogp: 1.3
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.644

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.883 MDCK Permeability: 0.00244920
Pgp-inhibitor: 0.001 Pgp-substrate: 0.037
Human Intestinal Absorption (HIA): 0.024 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.048

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.949 Plasma Protein Binding (PPB): 31.78%
Volume Distribution (VD): 0.426 Fu: 57.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.163
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.466
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.946
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.256
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.048

ADMET: Excretion

Clearance (CL): 8.624 Half-life (T1/2): 0.812

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.12
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.191 Carcinogencity: 0.068
Eye Corrosion: 0.952 Eye Irritation: 0.989
Respiratory Toxicity: 0.078
*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
ENC000889 0.514 D0Y3KG 0.543
ENC000306 0.459 D08QGD 0.355
ENC001004 0.385 D00WUF 0.333
ENC000824 0.382 D03LGY 0.328
ENC000550 0.378 D09PUL 0.281
ENC000037 0.367 D01OPV 0.275
ENC000289 0.364 D00ENY 0.262
ENC000031 0.364 D02UDJ 0.250
ENC005934 0.358 D07SJT 0.245
ENC005374 0.354 D07WXE 0.245
*Note: the compound similarity was calculated by RDKIT.