Natural Product: ENC001004

NPs Basic Information

Download MOL File
Name
5-Hydroxy-4-octanone
Molecular Formula C8H16O2
IUPAC Name*
5-hydroxyoctan-4-one
SMILES
CCCC(C(=O)CCC)O
InChI
InChI=1S/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3
InChIKey
BVEYJWQCMOVMAR-UHFFFAOYSA-N
Synonyms
5-Hydroxyoctan-4-one; 5-Hydroxy-4-octanone; Butyroin; 496-77-5; 4-Octanone, 5-hydroxy-; 5-Octanol-4-one; Octan-4-ol-5-one; FEMA No. 2587; WG070EDJ4X; NSC-1479; 5-hydroxy-octan-4-one; UNII-WG070EDJ4X; NSC 1479; EINECS 207-830-4; 4-hydroxy-5-octanone; AI3-05612; BUTYROIN [MI]; SCHEMBL26945; (+/-)-BUTYROIN; (+/-)-5-Hydroxy-4-octanone; DTXSID60862040; NSC1479; CHEBI:179933; MFCD00021928; 5-HYDROXY-4-OCTANONE [FHFI]; AKOS006227777; DS-16801; B0971; FT-0623349; D88723; A827795; Q27292617
CAS 496-77-5
PubChem CID 219794
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Monosaccharides

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: 144.21 ALogp: 1.4
HBD: 1 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.641

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.255 MDCK Permeability: 0.00003070
Pgp-inhibitor: 0.002 Pgp-substrate: 0.187
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.231
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.758 Plasma Protein Binding (PPB): 52.80%
Volume Distribution (VD): 0.714 Fu: 52.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.09 CYP1A2-substrate: 0.871
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.757
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.895
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.588
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.132

ADMET: Excretion

Clearance (CL): 8.63 Half-life (T1/2): 0.913

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.184
Drug-inuced Liver Injury (DILI): 0.123 AMES Toxicity: 0.082
Rat Oral Acute Toxicity: 0.105 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.1 Carcinogencity: 0.032
Eye Corrosion: 0.252 Eye Irritation: 0.947
Respiratory Toxicity: 0.053
*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 0.421 D0Y3KG 0.486
ENC000306 0.405 D03LGY 0.274
ENC000738 0.395 D07CNL 0.242
ENC000245 0.395 D0G8SQ 0.233
ENC000890 0.385 D07SJT 0.231
ENC000226 0.382 D00WUF 0.227
ENC000232 0.382 D0R3QY 0.225
ENC000231 0.375 D01OPV 0.225
ENC000018 0.367 D0L7FM 0.222
ENC000685 0.361 D0CT4D 0.222
*Note: the compound similarity was calculated by RDKIT.