Natural Product: ENC001338

NPs Basic Information

Download MOL File
Name
Benzeneethanol, 4-(acetyloxy)-
Molecular Formula C10H12O3
IUPAC Name*
[4-(2-hydroxyethyl)phenyl] acetate
SMILES
CC(=O)OC1=CC=C(C=C1)CCO
InChI
InChI=1S/C10H12O3/c1-8(12)13-10-4-2-9(3-5-10)6-7-11/h2-5,11H,6-7H2,1H3
InChIKey
ZTXTZJHRRIQLRH-UHFFFAOYSA-N
Synonyms
Benzeneethanol, 4-(acetyloxy)-; 60037-43-6; [4-(2-hydroxyethyl)phenyl] acetate; 4-(2-Hydroxyethyl)phenyl acetate; 4-Acetoxybenzeneethanol; 2-(4-methylcarbonyloxyphenyl)-1-ethanol; 2-p-acetoxyphenylethanol; 4-Acetoxyphenethyl alcohol; SCHEMBL6662199; 4-(2-Hydroxyethyl)phenylacetate; DTXSID70343012; 4-(2-Hydroxyethyl)phenyl acetate #
CAS 60037-43-6
PubChem CID 586676
ChEMBL ID NA
*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: 1.3
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: 0.567

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.268 MDCK Permeability: 0.00003200
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.046
30% Bioavailability (F30%): 0.954

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.982 Plasma Protein Binding (PPB): 47.54%
Volume Distribution (VD): 0.619 Fu: 62.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.549 CYP1A2-substrate: 0.112
CYP2C19-inhibitor: 0.317 CYP2C19-substrate: 0.23
CYP2C9-inhibitor: 0.091 CYP2C9-substrate: 0.729
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.444
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.314

ADMET: Excretion

Clearance (CL): 6.226 Half-life (T1/2): 0.836

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.147 AMES Toxicity: 0.047
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.254
Skin Sensitization: 0.9 Carcinogencity: 0.874
Eye Corrosion: 0.203 Eye Irritation: 0.984
Respiratory Toxicity: 0.035
*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
ENC001422 0.532 D02HXS 0.421
ENC005495 0.531 D03XTC 0.382
ENC000350 0.524 D05CKR 0.377
ENC000223 0.488 D01UXC 0.375
ENC000870 0.469 D02AQY 0.370
ENC005828 0.456 D0B3QM 0.352
ENC005827 0.456 D0I2MK 0.348
ENC002242 0.440 D0GY5Z 0.340
ENC005811 0.426 D01CRB 0.340
ENC005812 0.426 D0VB0U 0.333
*Note: the compound similarity was calculated by RDKIT.