Natural Product: ENC001051

NPs Basic Information

Download MOL File
Name
Ethyl 3-hydroxy-2,2-dimethylbutanoate
Molecular Formula C8H16O3
IUPAC Name*
ethyl 3-hydroxy-2,2-dimethylbutanoate
SMILES
CCOC(=O)C(C)(C)C(C)O
InChI
InChI=1S/C8H16O3/c1-5-11-7(10)8(3,4)6(2)9/h6,9H,5H2,1-4H3
InChIKey
DPZVLAWBYJYWFX-UHFFFAOYSA-N
Synonyms
Ethyl 3-hydroxy-2,2-dimethylbutanoate; 69737-23-1; 7505-94-4; 3-Hydroxy-2,2-dimethylbutyric Acid Ethyl Ester; 3-HYDROXY-2,2-DIMETHYL-BUTYRIC ACID ETHYL ESTER; NSC402035; SCHEMBL79746; 3-Hydroxy-2,2-dimethyl-butanoic Acid Methyl Ester; Butanoic acid, 3-hydroxy-2,2-dimethyl-, ethyl ester; Ethyl3-hydroxy-2,2-dimethylbutanoate; AKOS011685328; NSC-402035; Ethyl 3-hydroxy-2,2-dimethylbutanoate #; CS-0278409; FT-0669547; EN300-91131; F73606
CAS 7505-94-4
PubChem CID 344889
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Hydroxy acids and derivat
        • Subclass: Beta hydroxy acids and de
          • Direct Parent: Beta hydroxy acids and de

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: 160.21 ALogp: 1.1
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.634

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.357 MDCK Permeability: 0.00005980
Pgp-inhibitor: 0.004 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.087
30% Bioavailability (F30%): 0.712

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.959 Plasma Protein Binding (PPB): 33.38%
Volume Distribution (VD): 0.864 Fu: 72.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.334 CYP1A2-substrate: 0.27
CYP2C19-inhibitor: 0.159 CYP2C19-substrate: 0.857
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.254
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.401
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.372

ADMET: Excretion

Clearance (CL): 7.777 Half-life (T1/2): 0.587

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.177 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.124 Carcinogencity: 0.051
Eye Corrosion: 0.225 Eye Irritation: 0.836
Respiratory Toxicity: 0.02
*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
ENC000186 0.424 D0J5DC 0.321
ENC001245 0.400 D0ZK8H 0.306
ENC000241 0.389 D0Y6KO 0.281
ENC001045 0.359 D08HZC 0.263
ENC000312 0.355 D02KBD 0.259
ENC000814 0.355 D0FM2P 0.256
ENC000719 0.353 D04MWJ 0.256
ENC001015 0.333 D07ZTO 0.256
ENC000224 0.324 D05PLH 0.254
ENC000416 0.316 D06YPU 0.245
*Note: the compound similarity was calculated by RDKIT.