Natural Product: ENC001149

NPs Basic Information

Download MOL File
Name
Trimethylsilyl 2,6-bis[(trimethylsilyl)oxy]benzoate
Molecular Formula C16H30O4Si3
IUPAC Name*
trimethylsilyl 2,6-bis(trimethylsilyloxy)benzoate
SMILES
C[Si](C)(C)OC1=C(C(=CC=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C
InChI
InChI=1S/C16H30O4Si3/c1-21(2,3)18-13-11-10-12-14(19-22(4,5)6)15(13)16(17)20-23(7,8)9/h10-12H,1-9H3
InChIKey
APVNJYLNHAHELF-UHFFFAOYSA-N
Synonyms
2,6-Bis(trimethylsilyloxy)benzoic acid trimethylsilyl ester; Benzoic acid, 2,6-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester; 3782-85-2; Trimethylsilyl 2,6-bis[(trimethylsilyl)oxy]benzoate; DTXSID301346412; Benzoic acid, 2,6-dihydroxy, tri-TMS; 2,6-Dihydroxybenzoic acid, 3TMS derivative; Q63391901; Trimethylsilyl 2,6-bis[(trimethylsilyl)oxy]benzoate #; 2,6-Dihydroxybenzoic acid, bis(trimethylsilyl) ether, trimethylsilyl ester
CAS 3782-85-2
PubChem CID 520869
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Benzoic acids and derivat

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: 370.66 ALogp: 5.1
HBD: 0 HBA: 4
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 44.8 Aromatic Rings: 1
Heavy Atoms: 23 QED Weighted: 0.627

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.204 MDCK Permeability: 0.00001840
Pgp-inhibitor: 0.1 Pgp-substrate: 0.021
Human Intestinal Absorption (HIA): 0.984 20% Bioavailability (F20%): 0.819
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 96.40%
Volume Distribution (VD): 4.083 Fu: 13.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.955 CYP1A2-substrate: 0.986
CYP2C19-inhibitor: 0.099 CYP2C19-substrate: 0.839
CYP2C9-inhibitor: 0.597 CYP2C9-substrate: 0.906
CYP2D6-inhibitor: 0.038 CYP2D6-substrate: 0.527
CYP3A4-inhibitor: 0.049 CYP3A4-substrate: 0.186

ADMET: Excretion

Clearance (CL): 2.568 Half-life (T1/2): 0.314

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.001
Drug-inuced Liver Injury (DILI): 0.015 AMES Toxicity: 0.035
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.066
Skin Sensitization: 0.931 Carcinogencity: 0.024
Eye Corrosion: 0.944 Eye Irritation: 0.989
Respiratory Toxicity: 0.361
*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 0.686 D06TQZ 0.229
ENC001122 0.487 D0FN7J 0.218
ENC001182 0.476 D08USJ 0.217
ENC001404 0.421 D01JFT 0.216
ENC001272 0.349 D0WY5Q 0.202
ENC001399 0.341 D0U9QU 0.202
ENC000530 0.325 D01PJR 0.200
ENC001270 0.316 D0X4RN 0.193
ENC001385 0.299 D05SJW 0.193
ENC001175 0.271 D06REO 0.192
*Note: the compound similarity was calculated by RDKIT.