NPs Basic Information

Name
4-Hydroxyphenethyl 2-(4-hydroxyphenyl)acetate
Molecular Formula C16H16O4
IUPAC Name*
2-(4-hydroxyphenyl)ethyl 2-(4-hydroxyphenyl)acetate
SMILES
C1=CC(=CC=C1CCOC(=O)CC2=CC=C(C=C2)O)O
InChI
InChI=1S/C16H16O4/c17-14-5-1-12(2-6-14)9-10-20-16(19)11-13-3-7-15(18)8-4-13/h1-8,17-18H,9-11H2
InChIKey
NOVMMJPPPKMRRL-UHFFFAOYSA-N
Synonyms
4-hydroxyphenethyl 2-(4-hydroxyphenyl)acetate; SCHEMBL15153035; 2-(4-Hydroxyphenyl)acetic acid 4-hydroxyphenethyl ester
CAS NA
PubChem CID 44139683
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: 272.29 ALogp: 3.0
HBD: 2 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.82

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.682 MDCK Permeability: 0.00001980
Pgp-inhibitor: 0.014 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.052 20% Bioavailability (F20%): 0.979
30% Bioavailability (F30%): 0.958

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.042 Plasma Protein Binding (PPB): 93.08%
Volume Distribution (VD): 0.547 Fu: 8.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.968 CYP1A2-substrate: 0.088
CYP2C19-inhibitor: 0.968 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.899 CYP2C9-substrate: 0.91
CYP2D6-inhibitor: 0.897 CYP2D6-substrate: 0.797
CYP3A4-inhibitor: 0.831 CYP3A4-substrate: 0.426

ADMET: Excretion

Clearance (CL): 18.943 Half-life (T1/2): 0.936

ADMET: Toxicity

hERG Blockers: 0.15 Human Hepatotoxicity (H-HT): 0.059
Drug-inuced Liver Injury (DILI): 0.197 AMES Toxicity: 0.374
Rat Oral Acute Toxicity: 0.411 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.871 Carcinogencity: 0.436
Eye Corrosion: 0.019 Eye Irritation: 0.925
Respiratory Toxicity: 0.029
*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 0.500 D00LFB 0.506
ENC005811 0.485 D0Y2NE 0.449
ENC005812 0.485 D0J7RK 0.417
ENC001400 0.455 D09ZQN 0.413
ENC005413 0.452 D03UOT 0.386
ENC004860 0.452 D06KYN 0.371
ENC005412 0.451 D0Y7EM 0.355
ENC002571 0.449 D01CRB 0.353
ENC004415 0.438 D0H6TP 0.347
ENC004705 0.438 D0B3QM 0.343
*Note: the compound similarity was calculated by RDKIT.