Natural Product: ENC001175

NPs Basic Information

Download MOL File
Name
4-(1,1,3,3-Tetramethylbutyl)phenyl trimethylsilyl ether
Molecular Formula C17H30OSi
IUPAC Name*
trimethyl-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]silane
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O[Si](C)(C)C
InChI
InChI=1S/C17H30OSi/c1-16(2,3)13-17(4,5)14-9-11-15(12-10-14)18-19(6,7)8/h9-12H,13H2,1-8H3
InChIKey
LGVXTVHRVKVONW-UHFFFAOYSA-N
Synonyms
Trimethyl[4-(1,1,3,3,-tetramethylbutyl)phenoxy]silane; Trimethyl(4-(2,4,4-trimethylpentan-2-yl)phenoxy)silane; 78721-87-6; Phenol, 4-tert.-octyl, TMS; SCHEMBL16047207; 4-(1,1,3,3-Tetramethylbutyl)phenyl trimethylsilyl ether; trimethyl-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]silane; 4-tert-Octylphenol, TMS derivative; trimethyl(4-(1,1,3,3-tetramethylbutyl)phenoxy)silane; 4-(1,1,3,3-Tetramethylbutyl)phenyl trimethylsilyl ether #
CAS NA
PubChem CID 528938
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

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: 278.5 ALogp: 5.6
HBD: 0 HBA: 1
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 9.2 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.634

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.681 MDCK Permeability: 0.00000982
Pgp-inhibitor: 0.729 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.891 20% Bioavailability (F20%): 0.838
30% Bioavailability (F30%): 0.172

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.26 Plasma Protein Binding (PPB): 98.94%
Volume Distribution (VD): 5.892 Fu: 1.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.335 CYP1A2-substrate: 0.946
CYP2C19-inhibitor: 0.748 CYP2C19-substrate: 0.936
CYP2C9-inhibitor: 0.562 CYP2C9-substrate: 0.957
CYP2D6-inhibitor: 0.097 CYP2D6-substrate: 0.694
CYP3A4-inhibitor: 0.124 CYP3A4-substrate: 0.223

ADMET: Excretion

Clearance (CL): 3.429 Half-life (T1/2): 0.074

ADMET: Toxicity

hERG Blockers: 0.09 Human Hepatotoxicity (H-HT): 0.018
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.007 Maximum Recommended Daily Dose: 0.122
Skin Sensitization: 0.483 Carcinogencity: 0.034
Eye Corrosion: 0.962 Eye Irritation: 0.986
Respiratory Toxicity: 0.068
*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
ENC000309 0.600 D00NJL 0.378
ENC000838 0.536 D06YPU 0.313
ENC000152 0.373 D0J5DC 0.296
ENC000898 0.349 D0QC3M 0.287
ENC000744 0.338 D02LTL 0.282
ENC005113 0.338 D01JFT 0.253
ENC000185 0.338 D0EJ6O 0.247
ENC001123 0.317 D06CDO 0.242
ENC001392 0.307 D0B4DC 0.232
ENC000611 0.299 D01HKL 0.223
*Note: the compound similarity was calculated by RDKIT.