Natural Product: ENC001422

NPs Basic Information

Download MOL File
Name
2-(4-Hydroxyphenyl)ethyl acetate
Molecular Formula C10H12O3
IUPAC Name*
2-(4-hydroxyphenyl)ethyl acetate
SMILES
CC(=O)OCCC1=CC=C(C=C1)O
InChI
InChI=1S/C10H12O3/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5,12H,6-7H2,1H3
InChIKey
LDLOCPJLLDCCGO-UHFFFAOYSA-N
Synonyms
2-(4-hydroxyphenyl)ethyl acetate; 58556-55-1; 4-(2-ACETOXY-ETHYL)PHENOL; 4-Hydroxyphenethyl Acetate; Acetic Acid 2-(4-Hydroxyphenyl)ethyl Ester; Tyrosol, acetate; 2-(p-Hydroxyphenyl)ethyl Acetate; 4-Hydroxy-benzeneethanol 1-Acetate; 4-(2-Acetoxyethyl)phenol; SCHEMBL2387794; CHEMBL3942157; DTXSID50348484; 2-(4-Hydroxylphenyl) ethyl acetate; ZINC22046966; AKOS006327538; AB51485; Benzeneethanol, 4-hydroxy-, 1-acetate; 2-(4-Hydroxyphenyl)ethanol acetate ester; benzeneethanol, 4-hydroxy-, alpha-acetate; acetic acid 2-(4-hydroxyphenyl)-ethyl ester; Benzeneethanol, 4-hydroxy-, .alpha.-acetate; FT-0661084; ETHANE,1-ACETOXY,2-(4-HYDROXYPHENYL)
CAS 58556-55-1
PubChem CID 637753
ChEMBL ID CHEMBL3942157
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Tyrosols and derivatives
          • Direct Parent: Tyrosols and derivatives

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: 180.2 ALogp: 1.9
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.724

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.424 MDCK Permeability: 0.00002540
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.141
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.184 Plasma Protein Binding (PPB): 30.24%
Volume Distribution (VD): 0.71 Fu: 70.25%

ADMET: Metabolism

CYP1A2-inhibitor: 0.961 CYP1A2-substrate: 0.123
CYP2C19-inhibitor: 0.862 CYP2C19-substrate: 0.157
CYP2C9-inhibitor: 0.349 CYP2C9-substrate: 0.707
CYP2D6-inhibitor: 0.487 CYP2D6-substrate: 0.616
CYP3A4-inhibitor: 0.187 CYP3A4-substrate: 0.314

ADMET: Excretion

Clearance (CL): 10.375 Half-life (T1/2): 0.907

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.096 AMES Toxicity: 0.239
Rat Oral Acute Toxicity: 0.067 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.688 Carcinogencity: 0.679
Eye Corrosion: 0.541 Eye Irritation: 0.986
Respiratory Toxicity: 0.046
*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
ENC005811 0.711 D0B3QM 0.490
ENC005812 0.711 D01CRB 0.479
ENC003374 0.636 D0U5QK 0.467
ENC000870 0.636 D0W1RY 0.457
ENC004860 0.568 D03UOT 0.381
ENC000350 0.561 D02WAB 0.377
ENC000216 0.556 D02HXS 0.373
ENC005815 0.554 D02AQY 0.370
ENC005814 0.552 D0S2BV 0.368
ENC005813 0.552 D00LFB 0.338
*Note: the compound similarity was calculated by RDKIT.