Natural Product: ENC001123

NPs Basic Information

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Name
Benzoic acid, 2,4-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester
Molecular Formula C16H30O4Si3
IUPAC Name*
trimethylsilyl 2,4-bis(trimethylsilyloxy)benzoate
SMILES
C[Si](C)(C)OC1=CC(=C(C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C
InChI
InChI=1S/C16H30O4Si3/c1-21(2,3)18-13-10-11-14(16(17)20-23(7,8)9)15(12-13)19-22(4,5)6/h10-12H,1-9H3
InChIKey
VOVIHULKTZBZND-UHFFFAOYSA-N
Synonyms
.beta.-Resorcylic acid (tms); Benzoic acid, 2,4-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester; 10586-16-0; trimethylsilyl 2,4-bis(trimethylsilyloxy)benzoate; 2-Resorcylic acid, tri-TMS; DTXSID60333740; Benzoic acid, 2,4-dihydroxy, TMS; 2,4-Dihydroxybenzoic acid, 3TMS derivative; 2,4-Bis(trimethylsiloxy)trimethylsilylbenzoate; Trimethylsilyl 2,4-bis[(trimethylsilyl)oxy]benzoate #; 2,4-Bis[(trimethylsilyl)oxy]benzoic acid trimethylsilyl ester; 2,4-Dihydroxybenzoic acid, bis(trimethylsilyl) ether, trimethylsilyl ester
CAS 10586-16-0
PubChem CID 517875
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: -5.326 MDCK Permeability: 0.00002840
Pgp-inhibitor: 0.064 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.985 20% Bioavailability (F20%): 0.809
30% Bioavailability (F30%): 0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 97.70%
Volume Distribution (VD): 4.044 Fu: 11.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.883 CYP1A2-substrate: 0.985
CYP2C19-inhibitor: 0.124 CYP2C19-substrate: 0.77
CYP2C9-inhibitor: 0.56 CYP2C9-substrate: 0.914
CYP2D6-inhibitor: 0.034 CYP2D6-substrate: 0.521
CYP3A4-inhibitor: 0.028 CYP3A4-substrate: 0.137

ADMET: Excretion

Clearance (CL): 2.958 Half-life (T1/2): 0.346

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.001
Drug-inuced Liver Injury (DILI): 0.019 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.936 Carcinogencity: 0.021
Eye Corrosion: 0.946 Eye Irritation: 0.982
Respiratory Toxicity: 0.285
*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
ENC001149 0.686 D0N6CR 0.232
ENC001122 0.548 D08USJ 0.217
ENC001182 0.476 D01JFT 0.216
ENC001404 0.421 D02XJY 0.213
ENC001272 0.349 D09GYT 0.207
ENC001399 0.341 D08GJO 0.206
ENC000530 0.325 D0WY5Q 0.202
ENC001175 0.317 D05VIX 0.202
ENC001270 0.316 D0U9QU 0.202
ENC001385 0.316 D0A8FB 0.202
*Note: the compound similarity was calculated by RDKIT.