Natural Product: ENC001182

NPs Basic Information

Download MOL File
Name
4-Hydroxy-3-methoxyphenethylene glycol triTMS
Molecular Formula C18H36O4Si3
IUPAC Name*
[4-[1,2-bis(trimethylsilyloxy)ethyl]-2-methoxyphenoxy]-trimethylsilane
SMILES
COC1=C(C=CC(=C1)C(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
InChI
InChI=1S/C18H36O4Si3/c1-19-17-13-15(11-12-16(17)21-24(5,6)7)18(22-25(8,9)10)14-20-23(2,3)4/h11-13,18H,14H2,1-10H3
InChIKey
AAFYLSSHQRPLSR-UHFFFAOYSA-N
Synonyms
4-Hydroxy-3-methoxyphenethylene glycol triTMS; (4-Hydroxy-3-methoxyphenyl)ethylene glycol tris(trimethylsilyl) ether; 4-Hydroxy-3-methoxyphenylglycol, 3TMS derivative; 1,2-Ethanediol, 4-hydroxy-3-methoxyphenyl, tris-TMS; [[1-[3-Methoxy-4-[(trimethylsilyl)oxy]phenyl]-1,2-ethanediyl]bis(oxy)]bis(trimethylsilane); 4-(3-Methoxy-4-[(trimethylsilyl)oxy]phenyl)-2,2,7,7-tetramethyl-3,6-dioxa-2,7-disilaoctane #; 68595-81-3
CAS NA
PubChem CID 530366
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenol ethers
        • Subclass: Anisoles
          • Direct Parent: Anisoles

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: 400.7 ALogp: 5.7
HBD: 0 HBA: 4
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 36.9 Aromatic Rings: 1
Heavy Atoms: 25 QED Weighted: 0.49

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.274 MDCK Permeability: 0.00001420
Pgp-inhibitor: 0.108 Pgp-substrate: 0.017
Human Intestinal Absorption (HIA): 0.5 20% Bioavailability (F20%): 0.082
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 98.66%
Volume Distribution (VD): 3.065 Fu: 13.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.562 CYP1A2-substrate: 0.986
CYP2C19-inhibitor: 0.228 CYP2C19-substrate: 0.939
CYP2C9-inhibitor: 0.294 CYP2C9-substrate: 0.891
CYP2D6-inhibitor: 0.062 CYP2D6-substrate: 0.88
CYP3A4-inhibitor: 0.117 CYP3A4-substrate: 0.661

ADMET: Excretion

Clearance (CL): 2.787 Half-life (T1/2): 0.238

ADMET: Toxicity

hERG Blockers: 0.237 Human Hepatotoxicity (H-HT): 0.018
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.041
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.076
Skin Sensitization: 0.941 Carcinogencity: 0.043
Eye Corrosion: 0.996 Eye Irritation: 0.95
Respiratory Toxicity: 0.604
*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 0.476 D01JFT 0.250
ENC001399 0.476 D09GYT 0.235
ENC001123 0.476 D0R0FE 0.228
ENC001122 0.434 D0Q9ON 0.226
ENC000530 0.333 D01SAT 0.225
ENC001404 0.326 D0NJ3V 0.225
ENC001401 0.324 D0VU8Q 0.216
ENC001363 0.301 D02XJY 0.213
ENC001270 0.294 D01FFA 0.209
ENC001373 0.284 D02LZB 0.207
*Note: the compound similarity was calculated by RDKIT.