Natural Product: ENC000792

NPs Basic Information

Download MOL File
Name
Silicic acid, trimethylsilyl ester
Molecular Formula C3H12O4Si2
IUPAC Name*
trihydroxy(trimethylsilyloxy)silane
SMILES
C[Si](C)(C)O[Si](O)(O)O
InChI
InChI=1S/C3H12O4Si2/c1-8(2,3)7-9(4,5)6/h4-6H,1-3H3
InChIKey
MNTALGTVSQTALQ-UHFFFAOYSA-N
Synonyms
Silicic acid, trimethylsilyl ester; Trimethylsilyl silicate; 56275-01-5; trihydroxy(trimethylsilyloxy)silane; 104133-09-7; OU6EUR7UAY; Trimethylsilyl trihydrogen silicate; Silicic acid, mono(trimethylsilyl) ester; 1,1,1-Disiloxanetriol, 3,3,3-trimethyl-; or MQ resin; 101649-59-6; UNII-25LXE464L2; UNII-5041RX63GN; Trimethylsiloxysilicate (m/q 0.6-0.8); UNII-OU6EUR7UAY; Trimethylsiloxysilanetriol; DSSTox_CID_24958; DSSTox_RID_80614; DSSTox_GSID_44958; SCHEMBL216545; CHEMBL3181894; silicic acid trimethyl-silyl ester; 25LXE464L2; 5041RX63GN; Tox21_301804; NCGC00256297-01; Trimethylsiloxysilicate (m/q 0.8-1.0); CAS-56275-01-5; 161035-75-2; 754999-67-2
CAS 56275-01-5
PubChem CID 91783
ChEMBL ID CHEMBL3181894
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organometallic compounds
      • Class: Organometalloid compounds
        • Subclass: Organosilicon compounds
          • Direct Parent: Trialkylheterosilanes

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: 168.3 ALogp: -0.7
HBD: 3 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 69.9 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.496

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.654 MDCK Permeability: 0.00673502
Pgp-inhibitor: 0.002 Pgp-substrate: 0.019
Human Intestinal Absorption (HIA): 0.18 20% Bioavailability (F20%): 0.04
30% Bioavailability (F30%): 0.103

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.018 Plasma Protein Binding (PPB): 99.18%
Volume Distribution (VD): 1.043 Fu: 2.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.166 CYP1A2-substrate: 0.745
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.117
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.928
CYP2D6-inhibitor: 0.018 CYP2D6-substrate: 0.672
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.014

ADMET: Excretion

Clearance (CL): 1.054 Half-life (T1/2): 0.689

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.054
Drug-inuced Liver Injury (DILI): 0.012 AMES Toxicity: 0.109
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.061
Skin Sensitization: 0.698 Carcinogencity: 0.465
Eye Corrosion: 0.996 Eye Irritation: 0.982
Respiratory Toxicity: 0.973
*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
ENC000469 0.409 D06QDR 0.127
ENC001269 0.243 D0C1QZ 0.118
ENC001178 0.220 D0ZK8H 0.108
ENC001177 0.205 D02KJX 0.108
ENC000530 0.200 D0M8RC 0.105
ENC001151 0.173 D07QKN 0.104
ENC001404 0.167 D0FM2P 0.103
ENC001314 0.163 D0SS4P 0.100
ENC000814 0.161 D02ZJI 0.100
ENC000733 0.159 D0K5CB 0.100
*Note: the compound similarity was calculated by RDKIT.