Natural Product: ENC000889

NPs Basic Information

Download MOL File
Name
3-Hydroxyvalproic acid
Molecular Formula C8H16O3
IUPAC Name*
3-hydroxy-2-propylpentanoic acid
SMILES
CCCC(C(CC)O)C(=O)O
InChI
InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKey
LLPFTSMZBSRZDV-UHFFFAOYSA-N
Synonyms
3-Hydroxyvalproic acid; 58888-84-9; 3-Hydroxy-2-propylpentanoic acid; 3-Hydroxy Valproic Acid; 2-Propyl-3-hydroxypentanoic acid; 3-OH-VPA; 2-n-Propyl-3-hydroxypentanoic acid; 3-Hydroxy-valproic acid; CW51396YVP; 2-PROPYL-3-HYDROXYPENTANOICACID; Pentanoic acid, 3-hydroxy-2-propyl-; UNII-CW51396YVP; SCHEMBL1000793; 3-Hydroxy-2-propylpentanoicacid; CHEMBL3706502; CHEBI:80637; DTXSID10974384; LMFA01050494; AKOS006272875; 2-PROPYL-3-HYDROXYVALERIC ACID; FT-0670213; EN300-1296842; Q27149684
CAS 58888-84-9
PubChem CID 134459
ChEMBL ID CHEMBL3706502
*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: 1.5
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: -4.671 MDCK Permeability: 0.00037356
Pgp-inhibitor: 0.001 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.058 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.03

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.961 Plasma Protein Binding (PPB): 42.32%
Volume Distribution (VD): 0.378 Fu: 44.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.027 CYP1A2-substrate: 0.315
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.591
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.894
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.211
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.039

ADMET: Excretion

Clearance (CL): 8.418 Half-life (T1/2): 0.847

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.106
Drug-inuced Liver Injury (DILI): 0.053 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.096 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.089 Carcinogencity: 0.031
Eye Corrosion: 0.195 Eye Irritation: 0.914
Respiratory Toxicity: 0.195
*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
ENC000890 0.514 D0Y3KG 0.459
ENC000306 0.459 D08QGD 0.313
ENC001004 0.421 D03LGY 0.286
ENC000550 0.378 D01OPV 0.275
ENC000289 0.364 D00WUF 0.273
ENC000874 0.364 D00ENY 0.262
ENC000141 0.351 D02UDJ 0.250
ENC001045 0.350 D07SJT 0.245
ENC000824 0.343 D0EP8X 0.243
ENC005934 0.333 D09PUL 0.242
*Note: the compound similarity was calculated by RDKIT.