Natural Product: ENC001271

NPs Basic Information

Download MOL File
Name
3-Isopropoxy-1,1,1,7,7,7-hexamethyl-3,5,5-tris(trimethylsiloxy)tetrasiloxane
Molecular Formula C18H52O7Si7
IUPAC Name*
propan-2-yl bis(trimethylsilyl) tris(trimethylsilyloxy)silyl silicate
SMILES
CC(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChI
InChI=1S/C18H52O7Si7/c1-18(2)19-31(20-26(3,4)5,21-27(6,7)8)25-32(22-28(9,10)11,23-29(12,13)14)24-30(15,16)17/h18H,1-17H3
InChIKey
MODCFEJKGWZWCR-UHFFFAOYSA-N
Synonyms
3-Isopropoxy-1,1,1,7,7,7-hexamethyl-3,5,5-tris(trimethylsiloxy)tetrasiloxane; propan-2-yl bis(trimethylsilyl) tris(trimethylsilyloxy)silyl silicate; CHEBI:144334; 3-Isopropoxy-1,1,1,7,7,7-hexamethyl-3,5,5-tris[(trimethylsilyl)oxy]heptanetetrasiloxane; 1-Isopropoxy-3,3,3-trimethyl-1-[(trimethylsilyl)oxy]disiloxanyl tris(trimethylsilyl) orthosilicate #; 71579-69-6
CAS NA
PubChem CID 553025
ChEMBL ID NA
*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: 577.2 ALogp: 6.6
HBD: 0 HBA: 7
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 64.6 Aromatic Rings: 0
Heavy Atoms: 32 QED Weighted: 0.218

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.292 MDCK Permeability: 0.00026016
Pgp-inhibitor: 0.004 Pgp-substrate: 0.082
Human Intestinal Absorption (HIA): 0.925 20% Bioavailability (F20%): 0.84
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 105.70%
Volume Distribution (VD): 4.187 Fu: 116.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.339 CYP1A2-substrate: 0.971
CYP2C19-inhibitor: 0.829 CYP2C19-substrate: 0.972
CYP2C9-inhibitor: 0.806 CYP2C9-substrate: 0.94
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.899
CYP3A4-inhibitor: 0.265 CYP3A4-substrate: 0.088

ADMET: Excretion

Clearance (CL): 4.068 Half-life (T1/2): 0.227

ADMET: Toxicity

hERG Blockers: 0.427 Human Hepatotoxicity (H-HT): 0.001
Drug-inuced Liver Injury (DILI): 0.008 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.526
Skin Sensitization: 0.955 Carcinogencity: 0.079
Eye Corrosion: 1 Eye Irritation: 0.995
Respiratory Toxicity: 0.197
*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
ENC000530 0.646 D0B2OT 0.104
ENC000373 0.563 D06IGU 0.095
ENC001783 0.418 D0Z1ZM 0.091
ENC001784 0.364 D0H2DQ 0.091
ENC001785 0.308 D0R0FE 0.090
ENC001182 0.274 D0R3FP 0.089
ENC001404 0.267 D06ZUP 0.088
ENC001122 0.255 D0X1WJ 0.088
ENC001123 0.243 D0L5FY 0.087
ENC001149 0.243 D03HJK 0.086
*Note: the compound similarity was calculated by RDKIT.