Natural Product: ENC000964

NPs Basic Information

Download MOL File
Name
Ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate
Molecular Formula C12H14O5
IUPAC Name*
ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate
SMILES
CCOC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)C
InChI
InChI=1S/C12H14O5/c1-3-17-11(16)5-8-4-9(14)6-10(15)12(8)7(2)13/h4,6,14-15H,3,5H2,1-2H3
InChIKey
TURXCFUGBPBPRS-UHFFFAOYSA-N
Synonyms
CURVULIN; 19054-27-4; ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate; Benzeneacetic acid, 2-acetyl-3,5-dihydroxy-, ethyl ester; 2-Acetyl-3,5-dihydroxyphenylacetic acid ethyl ester; ethyl 2-acetyl-3,5-dihydroxyphenylacetate; DTXSID00940619; CHEBI:181254; EX-A6759; ZINC5855988; HB3854; BS-1455; HY-119692; CS-0077820; ethyl (2-acetyl-3,5-dihydroxyphenyl)acetate; J-012300; NCGC00386069-01!ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate
CAS 19054-27-4
PubChem CID 177045
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

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: 238.24 ALogp: 1.6
HBD: 2 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.618

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.631 MDCK Permeability: 0.00002130
Pgp-inhibitor: 0.003 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.062
30% Bioavailability (F30%): 0.166

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.073 Plasma Protein Binding (PPB): 69.47%
Volume Distribution (VD): 0.843 Fu: 37.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.969 CYP1A2-substrate: 0.277
CYP2C19-inhibitor: 0.573 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.536 CYP2C9-substrate: 0.846
CYP2D6-inhibitor: 0.642 CYP2D6-substrate: 0.227
CYP3A4-inhibitor: 0.689 CYP3A4-substrate: 0.214

ADMET: Excretion

Clearance (CL): 13.831 Half-life (T1/2): 0.924

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.086
Drug-inuced Liver Injury (DILI): 0.735 AMES Toxicity: 0.176
Rat Oral Acute Toxicity: 0.043 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.632 Carcinogencity: 0.052
Eye Corrosion: 0.229 Eye Irritation: 0.949
Respiratory Toxicity: 0.359
*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
ENC002370 0.680 D0Y6KO 0.338
ENC002055 0.612 D0J1VY 0.288
ENC004914 0.594 D0YF3X 0.271
ENC003189 0.594 D0T8VY 0.253
ENC004672 0.576 D0U0OT 0.250
ENC003027 0.563 D0HD9K 0.236
ENC002382 0.554 D0BA6T 0.235
ENC004779 0.554 D06TNL 0.234
ENC004671 0.545 D07EXH 0.232
ENC003972 0.500 D02UFG 0.232
*Note: the compound similarity was calculated by RDKIT.