Natural Product: ENC002014

NPs Basic Information

Download MOL File
Name
4-Oxo-5-phenylpentanoic acid
Molecular Formula C11H12O3
IUPAC Name*
4-oxo-5-phenylpentanoic acid
SMILES
C1=CC=C(C=C1)CC(=O)CCC(=O)O
InChI
InChI=1S/C11H12O3/c12-10(6-7-11(13)14)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)
InChIKey
LTNSOYZGFPWHOF-UHFFFAOYSA-N
Synonyms
4-oxo-5-phenylpentanoic acid; 5-PhenyllevulinicAcid; 3183-15-1; 5-phenyllevulinic acid; 4-oxo-5-phenyl-pentanoic Acid; 5 -phenyllevulinic acid; 4-Oxo-5-phenylvaleric acid; CHEMBL431317; MEGxm0_000067; SCHEMBL2131696; ACon1_000294; CHEBI:183438; ZINC29394259; AKOS004120863; BS-1367; NCGC00180701-01; NCGC00180701-02!4-oxo-5-phenylpentanoic acid; 4-Oxo-5-phenylpentanoic acid, >=90% (LC/MS-UV); BRD-K04362049-001-01-6
CAS NA
PubChem CID 10375311
ChEMBL ID CHEMBL431317
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Keto acids and derivative
        • Subclass: Medium-chain keto acids a
          • Direct Parent: Medium-chain keto acids a

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: 192.21 ALogp: 1.0
HBD: 1 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 54.4 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.778

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.273 MDCK Permeability: 0.00003500
Pgp-inhibitor: 0.001 Pgp-substrate: 0.091
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.181 Plasma Protein Binding (PPB): 54.47%
Volume Distribution (VD): 0.193 Fu: 36.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.023 CYP1A2-substrate: 0.073
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.912
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.258
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.121

ADMET: Excretion

Clearance (CL): 7.58 Half-life (T1/2): 0.925

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.243
Drug-inuced Liver Injury (DILI): 0.913 AMES Toxicity: 0.332
Rat Oral Acute Toxicity: 0.052 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.406 Carcinogencity: 0.038
Eye Corrosion: 0.228 Eye Irritation: 0.712
Respiratory Toxicity: 0.038
*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
ENC004716 1.000 D07ONP 0.531
ENC000054 0.634 D0P2GK 0.480
ENC000004 0.628 D0R1CR 0.469
ENC005854 0.523 D00DZN 0.462
ENC000219 0.523 D06LHG 0.453
ENC000218 0.523 D05OIS 0.442
ENC000779 0.521 D0Y7ZD 0.409
ENC000208 0.489 D0O4GY 0.400
ENC000717 0.481 D0Y7EM 0.393
ENC002915 0.473 D05OFX 0.391
*Note: the compound similarity was calculated by RDKIT.