Natural Product: ENC000008

NPs Basic Information

Download MOL File
Name
Acetate
Molecular Formula C2H3O2-
IUPAC Name*
acetate
SMILES
CC(=O)[O-]
InChI
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKey
QTBSBXVTEAMEQO-UHFFFAOYSA-M
Synonyms
acetate; Acetate Ion; Acetic acid, ion(1-); 71-50-1; Acetate ions; Acetate anion; Acetoxy ion; Acetic acid anion; MeCO2 anion; ethanoate; Acetate ion (1-); 569DQM74SC; Natriumazetat; Ethanoat; Shotgun; monoacetate; CHEMBL1354; UNII-569DQM74SC; Azetat; racemic acetate; acetyl hydroxide; Acetic acid ion; Acetic cid glacial; ACETATE [VANDF]; CH3-COO(-); DTXSID1037694; CHEBI:30089; BDBM50159793; CMC_13391; STL282721; AKOS022101130; DB14511; Q9154808
CAS 71-50-1
PubChem CID 175
ChEMBL ID CHEMBL1354
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Carboxylic acids
          • Direct Parent: Carboxylic acids

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: 59.04 ALogp: 0.4
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 40.1 Aromatic Rings: 0
Heavy Atoms: 4 QED Weighted: 0.369

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.218 MDCK Permeability: 0.00216227
Pgp-inhibitor: 0.001 Pgp-substrate: 0.173
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.923 Plasma Protein Binding (PPB): 11.63%
Volume Distribution (VD): 0.323 Fu: 79.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.101
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.284
CYP2D6-inhibitor: 0.041 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.047

ADMET: Excretion

Clearance (CL): 1.609 Half-life (T1/2): 0.791

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.15
Drug-inuced Liver Injury (DILI): 0.218 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.311 Carcinogencity: 0.033
Eye Corrosion: 0.973 Eye Irritation: 0.942
Respiratory Toxicity: 0.039
*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
ENC000009 0.455 D0Z4UY 0.889
ENC000288 0.357 D0C1PY 0.889
ENC000713 0.357 D0Z4NI 0.471
ENC000061 0.313 D0F1GS 0.471
ENC000010 0.313 D04CRL 0.455
ENC000015 0.286 D02FLB 0.417
ENC000312 0.278 D04UUH 0.385
ENC000058 0.267 D00ZOF 0.375
ENC001900 0.259 D0R9BG 0.357
ENC000403 0.250 D0G4JI 0.313
*Note: the compound similarity was calculated by RDKIT.