Natural Product: ENC001819

NPs Basic Information

Download MOL File
Name
3-Hydroxy-4-phenylbutan-2-one
Molecular Formula C10H12O2
IUPAC Name*
3-hydroxy-4-phenylbutan-2-one
SMILES
CC(=O)C(CC1=CC=CC=C1)O
InChI
InChI=1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3
InChIKey
QBCUUJGHWFKMDC-UHFFFAOYSA-N
Synonyms
3-hydroxy-4-phenylbutan-2-one; 5355-63-5; 3-HYDROXY-4-PHENYL-2-BUTANONE; 2-Butanone, 3-hydroxy-4-phenyl-; 4-Phenyl-3-hydroxybutan-2-one; FEMA no. 4052; 3-Hydroxy-4-phenylbutan-2-one [FHFI]; EP0R730B2H; 2-Butanone, 3-hydroxy-4-phenyl; UNII-EP0R730B2H; SCHEMBL105702; DTXSID20968310; CHEBI:180403; Q27277276
CAS 5355-63-5
PubChem CID 6428929
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzene and substituted d

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: 164.2 ALogp: 1.3
HBD: 1 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.737

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.321 MDCK Permeability: 0.00003000
Pgp-inhibitor: 0.001 Pgp-substrate: 0.056
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.192 Plasma Protein Binding (PPB): 57.72%
Volume Distribution (VD): 0.819 Fu: 44.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.224 CYP1A2-substrate: 0.608
CYP2C19-inhibitor: 0.177 CYP2C19-substrate: 0.385
CYP2C9-inhibitor: 0.031 CYP2C9-substrate: 0.221
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.567
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.467

ADMET: Excretion

Clearance (CL): 11.782 Half-life (T1/2): 0.883

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.342
Drug-inuced Liver Injury (DILI): 0.419 AMES Toxicity: 0.041
Rat Oral Acute Toxicity: 0.076 Maximum Recommended Daily Dose: 0.04
Skin Sensitization: 0.419 Carcinogencity: 0.136
Eye Corrosion: 0.332 Eye Irritation: 0.976
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
ENC000130 0.610 D0R1CR 0.610
ENC000218 0.605 D0T3LF 0.564
ENC000717 0.574 D05BMG 0.564
ENC000054 0.564 D0P6UB 0.524
ENC000308 0.561 D05OIS 0.514
ENC001005 0.561 D0P2GK 0.447
ENC004815 0.532 D0S2UG 0.440
ENC000219 0.525 D07ONP 0.438
ENC005854 0.525 D0U0RZ 0.432
ENC000208 0.524 D0J2MJ 0.431
*Note: the compound similarity was calculated by RDKIT.