Natural Product: ENC001373

NPs Basic Information

Download MOL File
Name
3,6-Dioxa-2,7-disilaoctane, 2,2,7,7-tetramethyl-4,5-diphenyl-
Molecular Formula C20H30O2Si2
IUPAC Name*
(1,2-diphenyl-2-trimethylsilyloxyethoxy)-trimethylsilane
SMILES
C[Si](C)(C)OC(C1=CC=CC=C1)C(C2=CC=CC=C2)O[Si](C)(C)C
InChI
InChI=1S/C20H30O2Si2/c1-23(2,3)21-19(17-13-9-7-10-14-17)20(22-24(4,5)6)18-15-11-8-12-16-18/h7-16,19-20H,1-6H3
InChIKey
ZMNZKKSIHKEAPE-UHFFFAOYSA-N
Synonyms
Hydrobenzoin, 2TMS derivative; SCHEMBL6282856; alpha,beta-Bis(trimethylsilyloxy)bibenzyl; 2,2,7,7-Tetramethyl-4,5-diphenyl-3,6-dioxa-2,7-disilaoctane #; 3,6-Dioxa-2,7-disilaoctane, 2,2,7,7-tetramethyl-4,5-diphenyl-
CAS NA
PubChem CID 601548
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Stilbenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Stilbenes

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: 358.6 ALogp: 6.2
HBD: 0 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 18.5 Aromatic Rings: 2
Heavy Atoms: 24 QED Weighted: 0.549

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.622 MDCK Permeability: 0.00001110
Pgp-inhibitor: 0.003 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.112
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 100.10%
Volume Distribution (VD): 1.591 Fu: 3.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.254 CYP1A2-substrate: 0.95
CYP2C19-inhibitor: 0.78 CYP2C19-substrate: 0.886
CYP2C9-inhibitor: 0.937 CYP2C9-substrate: 0.83
CYP2D6-inhibitor: 0.037 CYP2D6-substrate: 0.596
CYP3A4-inhibitor: 0.246 CYP3A4-substrate: 0.829

ADMET: Excretion

Clearance (CL): 1.882 Half-life (T1/2): 0.058

ADMET: Toxicity

hERG Blockers: 0.067 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.014 AMES Toxicity: 0.076
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.055
Skin Sensitization: 0.152 Carcinogencity: 0.203
Eye Corrosion: 0.115 Eye Irritation: 0.914
Respiratory Toxicity: 0.421
*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
ENC000295 0.400 D0W2AN 0.471
ENC000093 0.354 D01FGR 0.458
ENC000461 0.350 D0J5RN 0.412
ENC000077 0.345 D07HQC 0.412
ENC001523 0.322 D0W6DY 0.407
ENC001449 0.315 D08HRJ 0.404
ENC000732 0.314 D0X9MP 0.400
ENC001737 0.312 D0HQ6N 0.381
ENC000326 0.310 D0D9FV 0.367
ENC001050 0.308 D04CRN 0.360
*Note: the compound similarity was calculated by RDKIT.