Natural Product: ENC001122

NPs Basic Information

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Name
1,3,5-Tris(trimethylsiloxy)benzene
Molecular Formula C15H30O3Si3
IUPAC Name*
[3,5-bis(trimethylsilyloxy)phenoxy]-trimethylsilane
SMILES
C[Si](C)(C)OC1=CC(=CC(=C1)O[Si](C)(C)C)O[Si](C)(C)C
InChI
InChI=1S/C15H30O3Si3/c1-19(2,3)16-13-10-14(17-20(4,5)6)12-15(11-13)18-21(7,8)9/h10-12H,1-9H3
InChIKey
PXHSJMJQTOFLAS-UHFFFAOYSA-N
Synonyms
1,3,5-Tris(trimethylsiloxy)benzene; Silane, [1,3,5-benzenetriyltris(oxy)]tris[trimethyl-; 10586-12-6; Phloroglucinol, tris-TMS; SCHEMBL9517612; 1,3,5-Benzetriol, 3TMS derivative; 1,3,5-tris(trimethylsilyl-oxy)benzene; Benzene, 1,3,5-tris-trimethylsilyloxy; Pertrimethylsilyl ether of phloroglucinol; Phloroglucinol, tris(trimethylsilyl ether); 1,3,5-Benzenetriyltris(oxy)tris(trimethylsilane); Silane, [1,3,5-benzenetriyltris(oxy)]tris*trimethyl-; (3,5-Bis[(trimethylsilyl)oxy]phenoxy)(trimethyl)silane
CAS NA
PubChem CID 517874
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenoxy compounds
          • Direct Parent: Phenoxy compounds

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: 342.65 ALogp: 5.3
HBD: 0 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 27.7 Aromatic Rings: 1
Heavy Atoms: 21 QED Weighted: 0.632

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.005 MDCK Permeability: 0.00003530
Pgp-inhibitor: 0.018 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.977 20% Bioavailability (F20%): 0.249
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 98.24%
Volume Distribution (VD): 4.96 Fu: 12.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.932 CYP1A2-substrate: 0.988
CYP2C19-inhibitor: 0.126 CYP2C19-substrate: 0.928
CYP2C9-inhibitor: 0.456 CYP2C9-substrate: 0.94
CYP2D6-inhibitor: 0.051 CYP2D6-substrate: 0.874
CYP3A4-inhibitor: 0.031 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 3.204 Half-life (T1/2): 0.346

ADMET: Toxicity

hERG Blockers: 0.096 Human Hepatotoxicity (H-HT): 0.003
Drug-inuced Liver Injury (DILI): 0.02 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.107
Skin Sensitization: 0.918 Carcinogencity: 0.038
Eye Corrosion: 0.998 Eye Irritation: 0.989
Respiratory Toxicity: 0.041
*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
ENC001123 0.548 D07XYV 0.208
ENC001149 0.487 D0B0AX 0.165
ENC001182 0.434 D09GYT 0.160
ENC001404 0.355 D08USJ 0.157
ENC000530 0.346 D01JFT 0.155
ENC001270 0.338 D0S5CH 0.151
ENC001272 0.321 D0A8FB 0.148
ENC001385 0.301 D0NJ3V 0.147
ENC001175 0.288 D0WY5Q 0.146
ENC000373 0.263 D0H2DQ 0.144
*Note: the compound similarity was calculated by RDKIT.